(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide

C32H38ClFN8O3 — CID 137478714

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cc(N2CCN(C)CC2)ncc1F)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C32H38ClFN8O3/c1-19(24-15-28(35-17-27(24)34)41-10-8-40(3)9-11-41)37-30(43)20(2)42-18-22-5-4-21(14-25(22)31(42)44)29-26(33)16-36-32(39-29)38-23-6-12-45-13-7-23/h4-5,14-17,19-20,23H,6-13,18H2,1-3H3,(H,37,43)(H,36,38,39)/t19-,20-/m1/s1
InChIKeyRGJIZSQBJBNPQJ-WOJBJXKFSA-N
MW637.16 g/mol
LogP3.90
Rot. Bonds8

About (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide (PubChem CID 137478714) has the molecular formula C32H38ClFN8O3 and a molecular weight of 637.16 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide
PubChem CID137478714
Molecular FormulaC32H38ClFN8O3
Molecular Weight637.16 g/mol
Exact Mass636.27
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cc(N2CCN(C)CC2)ncc1F)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C32H38ClFN8O3/c1-19(24-15-28(35-17-27(24)34)41-10-8-40(3)9-11-41)37-30(43)20(2)42-18-22-5-4-21(14-25(22)31(42)44)29-26(33)16-36-32(39-29)38-23-6-12-45-13-7-23/h4-5,14-17,19-20,23H,6-13,18H2,1-3H3,(H,37,43)(H,36,38,39)/t19-,20-/m1/s1
InChIKeyRGJIZSQBJBNPQJ-WOJBJXKFSA-N
XLogP3.90
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.16
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide (CID 137478714) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1cc(N2CCN(C)CC2)ncc1F)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide?
The InChIKey is RGJIZSQBJBNPQJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H38ClFN8O3/c1-19(24-15-28(35-17-27(24)34)41-10-8-40(3)9-11-41)37-30(43)20(2)42-18-22-5-4-21(14-25(22)31(42)44)29-26(33)16-36-32(39-29)38-23-6-12-45-13-7-23/h4-5,14-17,19-20,23H,6-13,18H2,1-3H3,(H,37,43)(H,36,38,39)/t19-,20-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide has a molecular weight of 637.16 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 137478714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).