[4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

C39H43BrN12 — CID 68664763

IUPAC[4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESNCC1(c2cccc(-c3cn[nH]c3)c2)CCN(c2ncnc3[nH]ccc23)CC1.NCC1(c2cccc(Br)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H23N7.C18H20BrN5/c22-13-21(17-3-1-2-15(10-17)16-11-26-27-12-16)5-8-28(9-6-21)20-18-4-7-23-19(18)24-14-25-20;19-14-3-1-2-13(10-14)18(11-20)5-8-24(9-6-18)17-15-4-7-21-16(15)22-12-23-17/h1-4,7,10-12,14H,5-6,8-9,13,22H2,(H,26,27)(H,23,24,25);1-4,7,10,12H,5-6,8-9,11,20H2,(H,21,22,23)
InChIKeyOZDOBNMKXZUVMH-UHFFFAOYSA-N
MW759.76 g/mol
LogP6.06
Rot. Bonds7

About [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

[4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (PubChem CID 68664763) has the molecular formula C39H43BrN12 and a molecular weight of 759.76 g/mol. Its IUPAC name is [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
PubChem CID68664763
Molecular FormulaC39H43BrN12
Molecular Weight759.76 g/mol
Exact Mass758.29
IUPAC Name[4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESNCC1(c2cccc(-c3cn[nH]c3)c2)CCN(c2ncnc3[nH]ccc23)CC1.NCC1(c2cccc(Br)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H23N7.C18H20BrN5/c22-13-21(17-3-1-2-15(10-17)16-11-26-27-12-16)5-8-28(9-6-21)20-18-4-7-23-19(18)24-14-25-20;19-14-3-1-2-13(10-14)18(11-20)5-8-24(9-6-18)17-15-4-7-21-16(15)22-12-23-17/h1-4,7,10-12,14H,5-6,8-9,13,22H2,(H,26,27)(H,23,24,25);1-4,7,10,12H,5-6,8-9,11,20H2,(H,21,22,23)
InChIKeyOZDOBNMKXZUVMH-UHFFFAOYSA-N
XLogP6.06
TPSA170.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.76
LogP ≤ 56.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The IUPAC name of [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (CID 68664763) is [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is NCC1(c2cccc(-c3cn[nH]c3)c2)CCN(c2ncnc3[nH]ccc23)CC1.NCC1(c2cccc(Br)c2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The InChIKey is OZDOBNMKXZUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7.C18H20BrN5/c22-13-21(17-3-1-2-15(10-17)16-11-26-27-12-16)5-8-28(9-6-21)20-18-4-7-23-19(18)24-14-25-20;19-14-3-1-2-13(10-14)18(11-20)5-8-24(9-6-18)17-15-4-7-21-16(15)22-12-23-17/h1-4,7,10-12,14H,5-6,8-9,13,22H2,(H,26,27)(H,23,24,25);1-4,7,10,12H,5-6,8-9,11,20H2,(H,21,22,23).
What are the key properties of [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
[4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine has a molecular weight of 759.76 g/mol, XLogP of 6.06, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 68664763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).