N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide

C30H43N7O4S — CID 90360814

IUPACN-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
SMILESCN/C=C(\C(C)N)C(C)NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C30H43N7O4S/c1-19(31)25(18-32-3)20(2)33-29(38)21-4-6-23(7-5-21)41-24-8-13-37(14-9-24)30-35-26-12-17-42(39)27(26)28(36-30)34-22-10-15-40-16-11-22/h4-7,18-20,22,24,32H,8-17,31H2,1-3H3,(H,33,38)(H,34,35,36)/b25-18+
InChIKeyJGGAHMAXRIIEHY-XIEYBQDHSA-N
MW597.79 g/mol
LogP2.35
Rot. Bonds10

About N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide

N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (PubChem CID 90360814) has the molecular formula C30H43N7O4S and a molecular weight of 597.79 g/mol. Its IUPAC name is N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
PubChem CID90360814
Molecular FormulaC30H43N7O4S
Molecular Weight597.79 g/mol
Exact Mass597.31
IUPAC NameN-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
SMILESCN/C=C(\C(C)N)C(C)NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C30H43N7O4S/c1-19(31)25(18-32-3)20(2)33-29(38)21-4-6-23(7-5-21)41-24-8-13-37(14-9-24)30-35-26-12-17-42(39)27(26)28(36-30)34-22-10-15-40-16-11-22/h4-7,18-20,22,24,32H,8-17,31H2,1-3H3,(H,33,38)(H,34,35,36)/b25-18+
InChIKeyJGGAHMAXRIIEHY-XIEYBQDHSA-N
XLogP2.35
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.79
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
The IUPAC name of N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (CID 90360814) is N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is CN/C=C(\C(C)N)C(C)NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
The InChIKey is JGGAHMAXRIIEHY-XIEYBQDHSA-N. The full InChI is InChI=1S/C30H43N7O4S/c1-19(31)25(18-32-3)20(2)33-29(38)21-4-6-23(7-5-21)41-24-8-13-37(14-9-24)30-35-26-12-17-42(39)27(26)28(36-30)34-22-10-15-40-16-11-22/h4-7,18-20,22,24,32H,8-17,31H2,1-3H3,(H,33,38)(H,34,35,36)/b25-18+.
What are the key properties of N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide has a molecular weight of 597.79 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-amino-3-(methylaminomethylidene)pentan-2-yl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 90360814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).