(5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide

C28H29N7O — CID 170962370

IUPAC(5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCc2n[nH]nc2C1)c1ccc(-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
InChIInChI=1S/C28H29N7O/c1-17(31-27(36)22-10-11-25-26(14-22)34-35-33-25)18-6-8-19(9-7-18)23-15-29-28(30-16-23)32-24-12-20-4-2-3-5-21(20)13-24/h2-9,15-17,22,24H,10-14H2,1H3,(H,31,36)(H,29,30,32)(H,33,34,35)/t17-,22-/m0/s1
InChIKeyZIKJYXAVGUNCGP-JTSKRJEESA-N
MW479.59 g/mol
LogP3.82
Rot. Bonds6

About (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide

(5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide (PubChem CID 170962370) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
PubChem CID170962370
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name(5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCc2n[nH]nc2C1)c1ccc(-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
InChIInChI=1S/C28H29N7O/c1-17(31-27(36)22-10-11-25-26(14-22)34-35-33-25)18-6-8-19(9-7-18)23-15-29-28(30-16-23)32-24-12-20-4-2-3-5-21(20)13-24/h2-9,15-17,22,24H,10-14H2,1H3,(H,31,36)(H,29,30,32)(H,33,34,35)/t17-,22-/m0/s1
InChIKeyZIKJYXAVGUNCGP-JTSKRJEESA-N
XLogP3.82
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(5S)-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-propan-2-yloxyphenyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
CID 170962441
(5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
CID 170962428
[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
CID 174194597
N-[1-(5-phenyl-2-pyridinyl)ethyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine
CID 167923422
(5S)-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
CID 124731170
N-(2,3-dihydro-1H-inden-2-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 178038423
N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide
CID 171108061
N-[(1S)-1-(4-phenylphenyl)ethyl]cyclobutanecarboxamide
CID 25381115
2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
CID 135382534
N-[1-(4-phenylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 119685570
N-(1-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203142
(1R)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 95906210

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
The IUPAC name of (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide (CID 170962370) is (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide is C[C@H](NC(=O)[C@H]1CCc2n[nH]nc2C1)c1ccc(-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.
What is the InChIKey of (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
The InChIKey is ZIKJYXAVGUNCGP-JTSKRJEESA-N. The full InChI is InChI=1S/C28H29N7O/c1-17(31-27(36)22-10-11-25-26(14-22)34-35-33-25)18-6-8-19(9-7-18)23-15-29-28(30-16-23)32-24-12-20-4-2-3-5-21(20)13-24/h2-9,15-17,22,24H,10-14H2,1H3,(H,31,36)(H,29,30,32)(H,33,34,35)/t17-,22-/m0/s1.
What are the key properties of (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
(5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide has a molecular weight of 479.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 170962370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).