N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H36N6O3 — CID 45487058

IUPACN-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12
InChIInChI=1S/C37H36N6O3/c38-35(44)33(19-27-20-39-32-14-8-7-13-29(27)32)42-37(45)31-22-41-43-34(26-11-5-2-6-12-26)30(21-40-36(31)43)25-15-17-28(18-16-25)46-23-24-9-3-1-4-10-24/h1,3-4,7-10,13-18,20-22,26,33,39H,2,5-6,11-12,19,23H2,(H2,38,44)(H,42,45)/t33-/m0/s1
InChIKeyGRPSRYOSUILYEE-XIFFEERXSA-N
MW612.73 g/mol
LogP6.33
Rot. Bonds10

About N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 45487058) has the molecular formula C37H36N6O3 and a molecular weight of 612.73 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID45487058
Molecular FormulaC37H36N6O3
Molecular Weight612.73 g/mol
Exact Mass612.28
IUPAC NameN-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12
InChIInChI=1S/C37H36N6O3/c38-35(44)33(19-27-20-39-32-14-8-7-13-29(27)32)42-37(45)31-22-41-43-34(26-11-5-2-6-12-26)30(21-40-36(31)43)25-15-17-28(18-16-25)46-23-24-9-3-1-4-10-24/h1,3-4,7-10,13-18,20-22,26,33,39H,2,5-6,11-12,19,23H2,(H2,38,44)(H,42,45)/t33-/m0/s1
InChIKeyGRPSRYOSUILYEE-XIFFEERXSA-N
XLogP6.33
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 45487058) is N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12.
What is the InChIKey of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GRPSRYOSUILYEE-XIFFEERXSA-N. The full InChI is InChI=1S/C37H36N6O3/c38-35(44)33(19-27-20-39-32-14-8-7-13-29(27)32)42-37(45)31-22-41-43-34(26-11-5-2-6-12-26)30(21-40-36(31)43)25-15-17-28(18-16-25)46-23-24-9-3-1-4-10-24/h1,3-4,7-10,13-18,20-22,26,33,39H,2,5-6,11-12,19,23H2,(H2,38,44)(H,42,45)/t33-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 612.73 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 45487058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).