N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide

C31H38N8OS2 — CID 153353393

IUPACN-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CC(NC(=O)N4CCSCC4)C3)ncc2n1
InChIInChI=1S/C31H38N8OS2/c1-20(27-9-10-28(42-27)24-8-6-5-7-22(24)17-37(3)4)33-30-25-15-29(32-16-26(25)34-21(2)35-30)39-18-23(19-39)36-31(40)38-11-13-41-14-12-38/h5-10,15-16,20,23H,11-14,17-19H2,1-4H3,(H,36,40)(H,33,34,35)
InChIKeySXAJTOOYVFCZQB-UHFFFAOYSA-N
MW602.83 g/mol
LogP5.24
Rot. Bonds8

About N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide

N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide (PubChem CID 153353393) has the molecular formula C31H38N8OS2 and a molecular weight of 602.83 g/mol. Its IUPAC name is N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide
PubChem CID153353393
Molecular FormulaC31H38N8OS2
Molecular Weight602.83 g/mol
Exact Mass602.26
IUPAC NameN-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CC(NC(=O)N4CCSCC4)C3)ncc2n1
InChIInChI=1S/C31H38N8OS2/c1-20(27-9-10-28(42-27)24-8-6-5-7-22(24)17-37(3)4)33-30-25-15-29(32-16-26(25)34-21(2)35-30)39-18-23(19-39)36-31(40)38-11-13-41-14-12-38/h5-10,15-16,20,23H,11-14,17-19H2,1-4H3,(H,36,40)(H,33,34,35)
InChIKeySXAJTOOYVFCZQB-UHFFFAOYSA-N
XLogP5.24
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide with MolForge

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Related Compounds

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CID 21362604
4-[4-[1-[5-[2-[(Dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one
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N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 146197324
N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide
CID 146197370
N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 146197371
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CID 146197408
N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide (CID 153353393) is N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide is Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CC(NC(=O)N4CCSCC4)C3)ncc2n1.
What is the InChIKey of N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide?
The InChIKey is SXAJTOOYVFCZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8OS2/c1-20(27-9-10-28(42-27)24-8-6-5-7-22(24)17-37(3)4)33-30-25-15-29(32-16-26(25)34-21(2)35-30)39-18-23(19-39)36-31(40)38-11-13-41-14-12-38/h5-10,15-16,20,23H,11-14,17-19H2,1-4H3,(H,36,40)(H,33,34,35).
What are the key properties of N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide?
N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide has a molecular weight of 602.83 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 153353393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).