N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C27H37N7O3 — CID 121409449

IUPACN-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)NC(C)C(C)(C)N)nc(OCC5CC5)n4)CC3)c12
InChIInChI=1S/C27H37N7O3/c1-16(27(2,3)28)31-25(35)20-13-22(33-26(32-20)37-15-17-5-6-17)34-11-8-18(9-12-34)19-14-30-24-23(19)21(36-4)7-10-29-24/h7,10,13-14,16-18H,5-6,8-9,11-12,15,28H2,1-4H3,(H,29,30)(H,31,35)
InChIKeyUILLGWXEKISZIV-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.39
Rot. Bonds9

About N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409449) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409449
Molecular FormulaC27H37N7O3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC NameN-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)NC(C)C(C)(C)N)nc(OCC5CC5)n4)CC3)c12
InChIInChI=1S/C27H37N7O3/c1-16(27(2,3)28)31-25(35)20-13-22(33-26(32-20)37-15-17-5-6-17)34-11-8-18(9-12-34)19-14-30-24-23(19)21(36-4)7-10-29-24/h7,10,13-14,16-18H,5-6,8-9,11-12,15,28H2,1-4H3,(H,29,30)(H,31,35)
InChIKeyUILLGWXEKISZIV-UHFFFAOYSA-N
XLogP3.39
TPSA131.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409449) is N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)NC(C)C(C)(C)N)nc(OCC5CC5)n4)CC3)c12.
What is the InChIKey of N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is UILLGWXEKISZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-16(27(2,3)28)31-25(35)20-13-22(33-26(32-20)37-15-17-5-6-17)34-11-8-18(9-12-34)19-14-30-24-23(19)21(36-4)7-10-29-24/h7,10,13-14,16-18H,5-6,8-9,11-12,15,28H2,1-4H3,(H,29,30)(H,31,35).
What are the key properties of N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).