N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide

C24H29N5O3 — CID 171914481

IUPACN-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide
SMILESCn1ccc2c(N3CC[C@@](NC(=O)C4CCOCC4)(c4ccccc4)[C@H](O)C3)ncnc21
InChIInChI=1S/C24H29N5O3/c1-28-11-7-19-21(28)25-16-26-22(19)29-12-10-24(20(30)15-29,18-5-3-2-4-6-18)27-23(31)17-8-13-32-14-9-17/h2-7,11,16-17,20,30H,8-10,12-15H2,1H3,(H,27,31)/t20-,24-/m1/s1
InChIKeyXJZMHHVKQDGMKU-HYBUGGRVSA-N
MW435.53 g/mol
LogP1.98
Rot. Bonds4

About N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide

N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide (PubChem CID 171914481) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide
PubChem CID171914481
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide
SMILESCn1ccc2c(N3CC[C@@](NC(=O)C4CCOCC4)(c4ccccc4)[C@H](O)C3)ncnc21
InChIInChI=1S/C24H29N5O3/c1-28-11-7-19-21(28)25-16-26-22(19)29-12-10-24(20(30)15-29,18-5-3-2-4-6-18)27-23(31)17-8-13-32-14-9-17/h2-7,11,16-17,20,30H,8-10,12-15H2,1H3,(H,27,31)/t20-,24-/m1/s1
InChIKeyXJZMHHVKQDGMKU-HYBUGGRVSA-N
XLogP1.98
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 163357688
N-[(3R,4S)-3-hydroxy-1-(5-methylpyridine-3-carbonyl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide
CID 171915150
N-methyl-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)morpholine-2-carboxamide
CID 166602309
7-methyl-4-(4-phenylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine
CID 110874977
N-tert-butyl-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 166602271
[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800283
N-methyl-N-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 166602904
4-(4-chlorophenyl)-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol
CID 163356828
N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide
CID 171908227
4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide
CID 171998071
N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid
CID 172896853
N-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
CID 165435142

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide (CID 171914481) is N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide is Cn1ccc2c(N3CC[C@@](NC(=O)C4CCOCC4)(c4ccccc4)[C@H](O)C3)ncnc21.
What is the InChIKey of N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide?
The InChIKey is XJZMHHVKQDGMKU-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-28-11-7-19-21(28)25-16-26-22(19)29-12-10-24(20(30)15-29,18-5-3-2-4-6-18)27-23(31)17-8-13-32-14-9-17/h2-7,11,16-17,20,30H,8-10,12-15H2,1H3,(H,27,31)/t20-,24-/m1/s1.
What are the key properties of N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide?
N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide is sourced from PubChem (CID 171914481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).