4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine

C44H58F2N10 — CID 157130477

IUPAC4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine
SMILESCn1ccc(-c2nc(CC3CCC(N)CC3)ncc2F)c1CC1CC1.Cn1ccc(-c2nc(CC3CCC(NCc4cn[nH]c4)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C24H31FN6.C20H27FN4/c1-31-9-8-20(22(31)10-16-2-3-16)24-21(25)15-27-23(30-24)11-17-4-6-19(7-5-17)26-12-18-13-28-29-14-18;1-25-9-8-16(18(25)10-13-2-3-13)20-17(21)12-23-19(24-20)11-14-4-6-15(22)7-5-14/h8-9,13-17,19,26H,2-7,10-12H2,1H3,(H,28,29);8-9,12-15H,2-7,10-11,22H2,1H3
InChIKeyAIZWWFCGQJUNOB-UHFFFAOYSA-N
MW765.01 g/mol
LogP7.82
Rot. Bonds13

About 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine

4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine (PubChem CID 157130477) has the molecular formula C44H58F2N10 and a molecular weight of 765.01 g/mol. Its IUPAC name is 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine
PubChem CID157130477
Molecular FormulaC44H58F2N10
Molecular Weight765.01 g/mol
Exact Mass764.48
IUPAC Name4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine
SMILESCn1ccc(-c2nc(CC3CCC(N)CC3)ncc2F)c1CC1CC1.Cn1ccc(-c2nc(CC3CCC(NCc4cn[nH]c4)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C24H31FN6.C20H27FN4/c1-31-9-8-20(22(31)10-16-2-3-16)24-21(25)15-27-23(30-24)11-17-4-6-19(7-5-17)26-12-18-13-28-29-14-18;1-25-9-8-16(18(25)10-13-2-3-13)20-17(21)12-23-19(24-20)11-14-4-6-15(22)7-5-14/h8-9,13-17,19,26H,2-7,10-12H2,1H3,(H,28,29);8-9,12-15H,2-7,10-11,22H2,1H3
InChIKeyAIZWWFCGQJUNOB-UHFFFAOYSA-N
XLogP7.82
TPSA128.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.01
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine?
The IUPAC name of 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine (CID 157130477) is 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine is Cn1ccc(-c2nc(CC3CCC(N)CC3)ncc2F)c1CC1CC1.Cn1ccc(-c2nc(CC3CCC(NCc4cn[nH]c4)CC3)ncc2F)c1CC1CC1.
What is the InChIKey of 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine?
The InChIKey is AIZWWFCGQJUNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6.C20H27FN4/c1-31-9-8-20(22(31)10-16-2-3-16)24-21(25)15-27-23(30-24)11-17-4-6-19(7-5-17)26-12-18-13-28-29-14-18;1-25-9-8-16(18(25)10-13-2-3-13)20-17(21)12-23-19(24-20)11-14-4-6-15(22)7-5-14/h8-9,13-17,19,26H,2-7,10-12H2,1H3,(H,28,29);8-9,12-15H,2-7,10-11,22H2,1H3.
What are the key properties of 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine?
4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine has a molecular weight of 765.01 g/mol, XLogP of 7.82, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]cyclohexan-1-amine;4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]methyl]-N-(1H-pyrazol-4-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 157130477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).