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

C24H32N6O4 — CID 121409181

IUPACN-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@@H](C)CO)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C24H32N6O4/c1-15(13-31)27-23(32)20-11-21(29-24(28-20)34-16(2)14-33-3)30-9-6-17(7-10-30)19-12-26-22-18(19)5-4-8-25-22/h4-5,8,11-12,15-17,31H,6-7,9-10,13-14H2,1-3H3,(H,25,26)(H,27,32)/t15-,16+/m0/s1
InChIKeyNNEBIBFWJDSOEW-JKSUJKDBSA-N
MW468.56 g/mol
LogP2.26
Rot. Bonds9

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

N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409181) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409181
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@@H](C)CO)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C24H32N6O4/c1-15(13-31)27-23(32)20-11-21(29-24(28-20)34-16(2)14-33-3)30-9-6-17(7-10-30)19-12-26-22-18(19)5-4-8-25-22/h4-5,8,11-12,15-17,31H,6-7,9-10,13-14H2,1-3H3,(H,25,26)(H,27,32)/t15-,16+/m0/s1
InChIKeyNNEBIBFWJDSOEW-JKSUJKDBSA-N
XLogP2.26
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409181) is N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)N[C@@H](C)CO)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is NNEBIBFWJDSOEW-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-15(13-31)27-23(32)20-11-21(29-24(28-20)34-16(2)14-33-3)30-9-6-17(7-10-30)19-12-26-22-18(19)5-4-8-25-22/h4-5,8,11-12,15-17,31H,6-7,9-10,13-14H2,1-3H3,(H,25,26)(H,27,32)/t15-,16+/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).