(2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C24H28ClN5O3 — CID 134283029

IUPAC(2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(N2CCCCC2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C24H28ClN5O3/c25-20-10-16(30-8-2-1-3-9-30)5-7-18(20)22(32)19-11-26-23-21(19)24(28-14-27-23)29-15-4-6-17(12-31)33-13-15/h5,7,10-11,14-15,17,31H,1-4,6,8-9,12-13H2,(H2,26,27,28,29)/t15-,17+/m1/s1
InChIKeyOFNZZRJFDVWKTQ-WBVHZDCISA-N
MW469.97 g/mol
LogP3.78
Rot. Bonds6

About (2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134283029) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is (2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134283029
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name(2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(N2CCCCC2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C24H28ClN5O3/c25-20-10-16(30-8-2-1-3-9-30)5-7-18(20)22(32)19-11-26-23-21(19)24(28-14-27-23)29-15-4-6-17(12-31)33-13-15/h5,7,10-11,14-15,17,31H,1-4,6,8-9,12-13H2,(H2,26,27,28,29)/t15-,17+/m1/s1
InChIKeyOFNZZRJFDVWKTQ-WBVHZDCISA-N
XLogP3.78
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134283029) is (2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(N2CCCCC2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of (2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is OFNZZRJFDVWKTQ-WBVHZDCISA-N. The full InChI is InChI=1S/C24H28ClN5O3/c25-20-10-16(30-8-2-1-3-9-30)5-7-18(20)22(32)19-11-26-23-21(19)24(28-14-27-23)29-15-4-6-17(12-31)33-13-15/h5,7,10-11,14-15,17,31H,1-4,6,8-9,12-13H2,(H2,26,27,28,29)/t15-,17+/m1/s1.
What are the key properties of (2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 469.97 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-piperidin-1-ylphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134283029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).