2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide

C29H31ClN6O4 — CID 137478601

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)c1cccc(C2CC2)n1
InChIInChI=1S/C29H31ClN6O4/c30-22-13-31-29(32-20-8-10-40-11-9-20)35-27(22)18-6-7-19-14-36(28(39)21(19)12-18)15-26(38)34-25(16-37)24-3-1-2-23(33-24)17-4-5-17/h1-3,6-7,12-13,17,20,25,37H,4-5,8-11,14-16H2,(H,34,38)(H,31,32,35)/t25-/m1/s1
InChIKeyILXZDNBPKQNNMM-RUZDIDTESA-N
MW563.06 g/mol
LogP3.47
Rot. Bonds9

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide (PubChem CID 137478601) has the molecular formula C29H31ClN6O4 and a molecular weight of 563.06 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide
PubChem CID137478601
Molecular FormulaC29H31ClN6O4
Molecular Weight563.06 g/mol
Exact Mass562.21
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)c1cccc(C2CC2)n1
InChIInChI=1S/C29H31ClN6O4/c30-22-13-31-29(32-20-8-10-40-11-9-20)35-27(22)18-6-7-19-14-36(28(39)21(19)12-18)15-26(38)34-25(16-37)24-3-1-2-23(33-24)17-4-5-17/h1-3,6-7,12-13,17,20,25,37H,4-5,8-11,14-16H2,(H,34,38)(H,31,32,35)/t25-/m1/s1
InChIKeyILXZDNBPKQNNMM-RUZDIDTESA-N
XLogP3.47
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.06
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide (CID 137478601) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide is O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)c1cccc(C2CC2)n1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide?
The InChIKey is ILXZDNBPKQNNMM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31ClN6O4/c30-22-13-31-29(32-20-8-10-40-11-9-20)35-27(22)18-6-7-19-14-36(28(39)21(19)12-18)15-26(38)34-25(16-37)24-3-1-2-23(33-24)17-4-5-17/h1-3,6-7,12-13,17,20,25,37H,4-5,8-11,14-16H2,(H,34,38)(H,31,32,35)/t25-/m1/s1.
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide has a molecular weight of 563.06 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 137478601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).