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

C21H26N6O3 — CID 121409039

IUPACN-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1nc(C(=O)N[C@H](C)CO)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C21H26N6O3/c1-13(12-28)24-20(29)17-10-18(26-21(25-17)30-2)27-8-5-14(6-9-27)16-11-23-19-15(16)4-3-7-22-19/h3-4,7,10-11,13-14,28H,5-6,8-9,12H2,1-2H3,(H,22,23)(H,24,29)/t13-/m1/s1
InChIKeyOWOVSDRTSRTULL-CYBMUJFWSA-N
MW410.48 g/mol
LogP1.86
Rot. Bonds6

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

N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409039) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409039
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1nc(C(=O)N[C@H](C)CO)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C21H26N6O3/c1-13(12-28)24-20(29)17-10-18(26-21(25-17)30-2)27-8-5-14(6-9-27)16-11-23-19-15(16)4-3-7-22-19/h3-4,7,10-11,13-14,28H,5-6,8-9,12H2,1-2H3,(H,22,23)(H,24,29)/t13-/m1/s1
InChIKeyOWOVSDRTSRTULL-CYBMUJFWSA-N
XLogP1.86
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409039) is N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COc1nc(C(=O)N[C@H](C)CO)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is OWOVSDRTSRTULL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-13(12-28)24-20(29)17-10-18(26-21(25-17)30-2)27-8-5-14(6-9-27)16-11-23-19-15(16)4-3-7-22-19/h3-4,7,10-11,13-14,28H,5-6,8-9,12H2,1-2H3,(H,22,23)(H,24,29)/t13-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).