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

C27H39N7O4 — CID 121409285

IUPACN-(3-amino-3-methylbutan-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NC(C)C(C)(C)N)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C27H39N7O4/c1-16(15-36-5)38-26-32-20(25(35)31-17(2)27(3,4)28)13-22(33-26)34-11-8-18(9-12-34)19-14-30-24-23(19)21(37-6)7-10-29-24/h7,10,13-14,16-18H,8-9,11-12,15,28H2,1-6H3,(H,29,30)(H,31,35)/t16-,17?/m1/s1
InChIKeyMOWZPJKMIPWLPU-TZHYSIJRSA-N
MW525.65 g/mol
LogP3.01
Rot. Bonds10

About N-(3-amino-3-methylbutan-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxy-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-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409285) has the molecular formula C27H39N7O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-(3-amino-3-methylbutan-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxy-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-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409285
Molecular FormulaC27H39N7O4
Molecular Weight525.65 g/mol
Exact Mass525.31
IUPAC NameN-(3-amino-3-methylbutan-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NC(C)C(C)(C)N)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C27H39N7O4/c1-16(15-36-5)38-26-32-20(25(35)31-17(2)27(3,4)28)13-22(33-26)34-11-8-18(9-12-34)19-14-30-24-23(19)21(37-6)7-10-29-24/h7,10,13-14,16-18H,8-9,11-12,15,28H2,1-6H3,(H,29,30)(H,31,35)/t16-,17?/m1/s1
InChIKeyMOWZPJKMIPWLPU-TZHYSIJRSA-N
XLogP3.01
TPSA140.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methylbutan-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxy-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-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409285) is N-(3-amino-3-methylbutan-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxy-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-[(2R)-1-methoxypropan-2-yl]oxy-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-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)NC(C)C(C)(C)N)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.
What is the InChIKey of N-(3-amino-3-methylbutan-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is MOWZPJKMIPWLPU-TZHYSIJRSA-N. The full InChI is InChI=1S/C27H39N7O4/c1-16(15-36-5)38-26-32-20(25(35)31-17(2)27(3,4)28)13-22(33-26)34-11-8-18(9-12-34)19-14-30-24-23(19)21(37-6)7-10-29-24/h7,10,13-14,16-18H,8-9,11-12,15,28H2,1-6H3,(H,29,30)(H,31,35)/t16-,17?/m1/s1.
What are the key properties of N-(3-amino-3-methylbutan-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxy-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-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-methylbutan-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).