N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide

C25H35N5O3 — CID 118552575

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide
SMILESCOC1CCC(N(C)c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C25H35N5O3/c1-29(20-7-9-22(33-2)10-8-20)24-13-23(27-17-28-24)25(32)26-14-21(31)16-30-12-11-18-5-3-4-6-19(18)15-30/h3-6,13,17,20-22,31H,7-12,14-16H2,1-2H3,(H,26,32)/t20?,21-,22?/m0/s1
InChIKeySNTGEZORTLTOFH-ORFBVSJDSA-N
MW453.59 g/mol
LogP2.02
Rot. Bonds8

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide (PubChem CID 118552575) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide
PubChem CID118552575
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide
SMILESCOC1CCC(N(C)c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C25H35N5O3/c1-29(20-7-9-22(33-2)10-8-20)24-13-23(27-17-28-24)25(32)26-14-21(31)16-30-12-11-18-5-3-4-6-19(18)15-30/h3-6,13,17,20-22,31H,7-12,14-16H2,1-2H3,(H,26,32)/t20?,21-,22?/m0/s1
InChIKeySNTGEZORTLTOFH-ORFBVSJDSA-N
XLogP2.02
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide (CID 118552575) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide is COC1CCC(N(C)c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide?
The InChIKey is SNTGEZORTLTOFH-ORFBVSJDSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-29(20-7-9-22(33-2)10-8-20)24-13-23(27-17-28-24)25(32)26-14-21(31)16-30-12-11-18-5-3-4-6-19(18)15-30/h3-6,13,17,20-22,31H,7-12,14-16H2,1-2H3,(H,26,32)/t20?,21-,22?/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118552575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).