N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C30H32N10O — CID 163368347

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccn(C)c5n4)cn2)C3)cn1
InChIInChI=1S/C30H32N10O/c1-38-10-9-23-29(33-25-12-24(36-37-25)19-4-5-19)34-28(35-30(23)38)20-6-7-26(31-14-20)39-16-21-11-22(17-39)40(21)15-18-3-8-27(41-2)32-13-18/h3,6-10,12-14,19,21-22H,4-5,11,15-17H2,1-2H3,(H2,33,34,35,36,37)
InChIKeyRAQQNPSONZTZOO-UHFFFAOYSA-N
MW548.66 g/mol
LogP4.24
Rot. Bonds8

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 163368347) has the molecular formula C30H32N10O and a molecular weight of 548.66 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID163368347
Molecular FormulaC30H32N10O
Molecular Weight548.66 g/mol
Exact Mass548.28
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccn(C)c5n4)cn2)C3)cn1
InChIInChI=1S/C30H32N10O/c1-38-10-9-23-29(33-25-12-24(36-37-25)19-4-5-19)34-28(35-30(23)38)20-6-7-26(31-14-20)39-16-21-11-22(17-39)40(21)15-18-3-8-27(41-2)32-13-18/h3,6-10,12-14,19,21-22H,4-5,11,15-17H2,1-2H3,(H2,33,34,35,36,37)
InChIKeyRAQQNPSONZTZOO-UHFFFAOYSA-N
XLogP4.24
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 163368347) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccn(C)c5n4)cn2)C3)cn1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RAQQNPSONZTZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10O/c1-38-10-9-23-29(33-25-12-24(36-37-25)19-4-5-19)34-28(35-30(23)38)20-6-7-26(31-14-20)39-16-21-11-22(17-39)40(21)15-18-3-8-27(41-2)32-13-18/h3,6-10,12-14,19,21-22H,4-5,11,15-17H2,1-2H3,(H2,33,34,35,36,37).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 548.66 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 163368347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).