5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide

C40H55N5O3S — CID 121406547

IUPAC5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCOC1=CC=C(c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCN(C)C)cc3)nc2)CC1
InChIInChI=1S/C40H55N5O3S/c1-7-8-9-10-11-25-48-33-19-17-30(18-20-33)32-27-42-37(43-28-32)31-15-13-29(14-16-31)26-34(38(46)41-23-12-24-45(5)6)44-39(47)35-21-22-36(49-35)40(2,3)4/h13-17,19,21-22,27-28,34H,7-12,18,20,23-26H2,1-6H3,(H,41,46)(H,44,47)/t34-/m0/s1
InChIKeyXYIXWHQNJOGUCK-UMSFTDKQSA-N
MW685.98 g/mol
LogP7.96
Rot. Bonds18

About 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 121406547) has the molecular formula C40H55N5O3S and a molecular weight of 685.98 g/mol. Its IUPAC name is 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID121406547
Molecular FormulaC40H55N5O3S
Molecular Weight685.98 g/mol
Exact Mass685.40
IUPAC Name5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCOC1=CC=C(c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCN(C)C)cc3)nc2)CC1
InChIInChI=1S/C40H55N5O3S/c1-7-8-9-10-11-25-48-33-19-17-30(18-20-33)32-27-42-37(43-28-32)31-15-13-29(14-16-31)26-34(38(46)41-23-12-24-45(5)6)44-39(47)35-21-22-36(49-35)40(2,3)4/h13-17,19,21-22,27-28,34H,7-12,18,20,23-26H2,1-6H3,(H,41,46)(H,44,47)/t34-/m0/s1
InChIKeyXYIXWHQNJOGUCK-UMSFTDKQSA-N
XLogP7.96
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.98
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 121406547) is 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide is CCCCCCCOC1=CC=C(c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCN(C)C)cc3)nc2)CC1.
What is the InChIKey of 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is XYIXWHQNJOGUCK-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H55N5O3S/c1-7-8-9-10-11-25-48-33-19-17-30(18-20-33)32-27-42-37(43-28-32)31-15-13-29(14-16-31)26-34(38(46)41-23-12-24-45(5)6)44-39(47)35-21-22-36(49-35)40(2,3)4/h13-17,19,21-22,27-28,34H,7-12,18,20,23-26H2,1-6H3,(H,41,46)(H,44,47)/t34-/m0/s1.
What are the key properties of 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 685.98 g/mol, XLogP of 7.96, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-[4-[5-(4-heptoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 121406547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).