N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide

C23H29N5O3 — CID 139297189

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cc(NC2CC3(COC3)C2)ncn1
InChIInChI=1S/C23H29N5O3/c29-19(12-28-6-5-16-3-1-2-4-17(16)11-28)10-24-22(30)20-7-21(26-15-25-20)27-18-8-23(9-18)13-31-14-23/h1-4,7,15,18-19,29H,5-6,8-14H2,(H,24,30)(H,25,26,27)
InChIKeyNLIWUIVZMSXZII-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.22
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide (PubChem CID 139297189) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide
PubChem CID139297189
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cc(NC2CC3(COC3)C2)ncn1
InChIInChI=1S/C23H29N5O3/c29-19(12-28-6-5-16-3-1-2-4-17(16)11-28)10-24-22(30)20-7-21(26-15-25-20)27-18-8-23(9-18)13-31-14-23/h1-4,7,15,18-19,29H,5-6,8-14H2,(H,24,30)(H,25,26,27)
InChIKeyNLIWUIVZMSXZII-UHFFFAOYSA-N
XLogP1.22
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 90241674
6-(cyclohexylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 139296800
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-hydroxycyclobutyl)amino]pyrimidine-4-carboxamide
CID 123172921
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide
CID 156773367
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide
CID 156773358
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-(methylcarbamoyl)cyclobutyl]amino]pyrimidine-4-carboxamide
CID 123256687
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
CID 123175751
6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553957
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(morpholine-4-carbonyl)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123488188

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide (CID 139297189) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(NC2CC3(COC3)C2)ncn1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide?
The InChIKey is NLIWUIVZMSXZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c29-19(12-28-6-5-16-3-1-2-4-17(16)11-28)10-24-22(30)20-7-21(26-15-25-20)27-18-8-23(9-18)13-31-14-23/h1-4,7,15,18-19,29H,5-6,8-14H2,(H,24,30)(H,25,26,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 139297189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).