4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine

C71H78N20O4 — CID 160819163

IUPAC4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCNCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4(C)COC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4CCCCO4)n3)c2)cn1
InChIInChI=1S/C24H28N8.C24H26N6O2.C23H24N6O2/c1-31-15-20(12-28-31)18-4-3-5-19(10-18)23-27-14-22(21-13-29-32(2)16-21)24(30-23)26-11-17-6-8-25-9-7-17;1-29-14-19(11-26-29)17-6-5-7-18(10-17)23-25-13-22(20-12-27-30(2)15-20)24(28-23)32-16-21-8-3-4-9-31-21;1-23(13-30-14-23)15-31-22-20(19-9-26-29(3)12-19)10-24-21(27-22)17-6-4-5-16(7-17)18-8-25-28(2)11-18/h3-5,10,12-17,25H,6-9,11H2,1-2H3,(H,26,27,30);5-7,10-15,21H,3-4,8-9,16H2,1-2H3;4-12H,13-15H2,1-3H3
InChIKeySFHOKFAOBXXUAV-UHFFFAOYSA-N
MW1275.54 g/mol
LogP10.61
Rot. Bonds18

About 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine

4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine (PubChem CID 160819163) has the molecular formula C71H78N20O4 and a molecular weight of 1275.54 g/mol. Its IUPAC name is 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine
PubChem CID160819163
Molecular FormulaC71H78N20O4
Molecular Weight1275.54 g/mol
Exact Mass1274.65
IUPAC Name4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCNCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4(C)COC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4CCCCO4)n3)c2)cn1
InChIInChI=1S/C24H28N8.C24H26N6O2.C23H24N6O2/c1-31-15-20(12-28-31)18-4-3-5-19(10-18)23-27-14-22(21-13-29-32(2)16-21)24(30-23)26-11-17-6-8-25-9-7-17;1-29-14-19(11-26-29)17-6-5-7-18(10-17)23-25-13-22(20-12-27-30(2)15-20)24(28-23)32-16-21-8-3-4-9-31-21;1-23(13-30-14-23)15-31-22-20(19-9-26-29(3)12-19)10-24-21(27-22)17-6-4-5-16(7-17)18-8-25-28(2)11-18/h3-5,10,12-17,25H,6-9,11H2,1-2H3,(H,26,27,30);5-7,10-15,21H,3-4,8-9,16H2,1-2H3;4-12H,13-15H2,1-3H3
InChIKeySFHOKFAOBXXUAV-UHFFFAOYSA-N
XLogP10.61
TPSA245.24 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.54
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine (CID 160819163) is 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCNCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4(C)COC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(OCC4CCCCO4)n3)c2)cn1.
What is the InChIKey of 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is SFHOKFAOBXXUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8.C24H26N6O2.C23H24N6O2/c1-31-15-20(12-28-31)18-4-3-5-19(10-18)23-27-14-22(21-13-29-32(2)16-21)24(30-23)26-11-17-6-8-25-9-7-17;1-29-14-19(11-26-29)17-6-5-7-18(10-17)23-25-13-22(20-12-27-30(2)15-20)24(28-23)32-16-21-8-3-4-9-31-21;1-23(13-30-14-23)15-31-22-20(19-9-26-29(3)12-19)10-24-21(27-22)17-6-4-5-16(7-17)18-8-25-28(2)11-18/h3-5,10,12-17,25H,6-9,11H2,1-2H3,(H,26,27,30);5-7,10-15,21H,3-4,8-9,16H2,1-2H3;4-12H,13-15H2,1-3H3.
What are the key properties of 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine?
4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 1275.54 g/mol, XLogP of 10.61, 18 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyloxetan-3-yl)methoxy]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(oxan-2-ylmethoxy)pyrimidine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 160819163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).