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

C29H33Cl2N7O3 — CID 146201082

IUPACN-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCCNc1cc([C@@H](C)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(Cl)cn1
InChIInChI=1S/C29H33Cl2N7O3/c1-4-32-25-12-21(23(30)13-33-25)16(2)35-27(39)17(3)38-15-19-6-5-18(11-22(19)28(38)40)26-24(31)14-34-29(37-26)36-20-7-9-41-10-8-20/h5-6,11-14,16-17,20H,4,7-10,15H2,1-3H3,(H,32,33)(H,35,39)(H,34,36,37)/t16-,17?/m1/s1
InChIKeyBWXLGTMPTBZAAW-TZHYSIJRSA-N
MW598.54 g/mol
LogP5.09
Rot. Bonds9

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

N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 146201082) has the molecular formula C29H33Cl2N7O3 and a molecular weight of 598.54 g/mol. Its IUPAC name is N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID146201082
Molecular FormulaC29H33Cl2N7O3
Molecular Weight598.54 g/mol
Exact Mass597.20
IUPAC NameN-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCCNc1cc([C@@H](C)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(Cl)cn1
InChIInChI=1S/C29H33Cl2N7O3/c1-4-32-25-12-21(23(30)13-33-25)16(2)35-27(39)17(3)38-15-19-6-5-18(11-22(19)28(38)40)26-24(31)14-34-29(37-26)36-20-7-9-41-10-8-20/h5-6,11-14,16-17,20H,4,7-10,15H2,1-3H3,(H,32,33)(H,35,39)(H,34,36,37)/t16-,17?/m1/s1
InChIKeyBWXLGTMPTBZAAW-TZHYSIJRSA-N
XLogP5.09
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The IUPAC name of N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 146201082) is N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The canonical SMILES for N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is CCNc1cc([C@@H](C)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(Cl)cn1.
What is the InChIKey of N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is BWXLGTMPTBZAAW-TZHYSIJRSA-N. The full InChI is InChI=1S/C29H33Cl2N7O3/c1-4-32-25-12-21(23(30)13-33-25)16(2)35-27(39)17(3)38-15-19-6-5-18(11-22(19)28(38)40)26-24(31)14-34-29(37-26)36-20-7-9-41-10-8-20/h5-6,11-14,16-17,20H,4,7-10,15H2,1-3H3,(H,32,33)(H,35,39)(H,34,36,37)/t16-,17?/m1/s1.
What are the key properties of N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 598.54 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 146201082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).