(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

C29H31N7O2 — CID 170962441

IUPAC(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
SMILESCC(C)Oc1cc(NC(=O)[C@H]2CCc3n[nH]nc3C2)cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c1
InChIInChI=1S/C29H31N7O2/c1-17(2)38-25-12-21(11-24(14-25)32-28(37)20-7-8-26-27(13-20)35-36-34-26)22-15-30-29(31-16-22)33-23-9-18-5-3-4-6-19(18)10-23/h3-6,11-12,14-17,20,23H,7-10,13H2,1-2H3,(H,32,37)(H,30,31,33)(H,34,35,36)/t20-/m0/s1
InChIKeyJRZWRLTWKXKDNU-FQEVSTJZSA-N
MW509.61 g/mol
LogP4.37
Rot. Bonds7

About (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

(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 (PubChem CID 170962441) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170962441
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name(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
SMILESCC(C)Oc1cc(NC(=O)[C@H]2CCc3n[nH]nc3C2)cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c1
InChIInChI=1S/C29H31N7O2/c1-17(2)38-25-12-21(11-24(14-25)32-28(37)20-7-8-26-27(13-20)35-36-34-26)22-15-30-29(31-16-22)33-23-9-18-5-3-4-6-19(18)10-23/h3-6,11-12,14-17,20,23H,7-10,13H2,1-2H3,(H,32,37)(H,30,31,33)(H,34,35,36)/t20-/m0/s1
InChIKeyJRZWRLTWKXKDNU-FQEVSTJZSA-N
XLogP4.37
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
[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-(2,3-dihydro-1H-inden-2-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 178038423
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
(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-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127203
N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 58310850
[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl] cyclopropanecarboxylate
CID 175289369
2-(diethylamino)-N-phenyl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 71835978
4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide
CID 174195043

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1cc(NC(=O)[C@H]2CCc3n[nH]nc3C2)cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c1.
What is the InChIKey of (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?
The InChIKey is JRZWRLTWKXKDNU-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-17(2)38-25-12-21(11-24(14-25)32-28(37)20-7-8-26-27(13-20)35-36-34-26)22-15-30-29(31-16-22)33-23-9-18-5-3-4-6-19(18)10-23/h3-6,11-12,14-17,20,23H,7-10,13H2,1-2H3,(H,32,37)(H,30,31,33)(H,34,35,36)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 509.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170962441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).