4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide

C38H37Cl2N5O5S — CID 66561716

IUPAC4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide
SMILESCCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H37Cl2N5O5S/c1-3-16-44(17-4-2)38-41-21-34(40)35(42-38)30-15-13-26(19-32(30)37(48)45-22-27-9-6-5-8-25(27)18-28(45)23-46)36(47)43-51(49,50)29-14-12-24-10-7-11-33(39)31(24)20-29/h5-15,19-21,28,46H,3-4,16-18,22-23H2,1-2H3,(H,43,47)/t28-/m0/s1
InChIKeyKNOSJNLSDKBBLW-NDEPHWFRSA-N
MW746.72 g/mol
LogP6.91
Rot. Bonds11

About 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide

4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide (PubChem CID 66561716) has the molecular formula C38H37Cl2N5O5S and a molecular weight of 746.72 g/mol. Its IUPAC name is 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide.

Molecular Properties

Compound Name4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide
PubChem CID66561716
Molecular FormulaC38H37Cl2N5O5S
Molecular Weight746.72 g/mol
Exact Mass745.19
IUPAC Name4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide
SMILESCCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H37Cl2N5O5S/c1-3-16-44(17-4-2)38-41-21-34(40)35(42-38)30-15-13-26(19-32(30)37(48)45-22-27-9-6-5-8-25(27)18-28(45)23-46)36(47)43-51(49,50)29-14-12-24-10-7-11-33(39)31(24)20-29/h5-15,19-21,28,46H,3-4,16-18,22-23H2,1-2H3,(H,43,47)/t28-/m0/s1
InChIKeyKNOSJNLSDKBBLW-NDEPHWFRSA-N
XLogP6.91
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.72
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide?
The IUPAC name of 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide (CID 66561716) is 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide.
What is the SMILES notation for 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide?
The canonical SMILES for 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide is CCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide?
The InChIKey is KNOSJNLSDKBBLW-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H37Cl2N5O5S/c1-3-16-44(17-4-2)38-41-21-34(40)35(42-38)30-15-13-26(19-32(30)37(48)45-22-27-9-6-5-8-25(27)18-28(45)23-46)36(47)43-51(49,50)29-14-12-24-10-7-11-33(39)31(24)20-29/h5-15,19-21,28,46H,3-4,16-18,22-23H2,1-2H3,(H,43,47)/t28-/m0/s1.
What are the key properties of 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide?
4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide has a molecular weight of 746.72 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonyl-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide is sourced from PubChem (CID 66561716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).