N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

C20H24FN5O3 — CID 118553814

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ncnc(NC2COC2)c1F
InChIInChI=1S/C20H24FN5O3/c21-17-18(23-12-24-19(17)25-15-10-29-11-15)20(28)22-7-16(27)9-26-6-5-13-3-1-2-4-14(13)8-26/h1-4,12,15-16,27H,5-11H2,(H,22,28)(H,23,24,25)/t16-/m0/s1
InChIKeyNGRJZDNVHHKBIM-INIZCTEOSA-N
MW401.44 g/mol
LogP0.58
Rot. Bonds7

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (PubChem CID 118553814) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
PubChem CID118553814
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ncnc(NC2COC2)c1F
InChIInChI=1S/C20H24FN5O3/c21-17-18(23-12-24-19(17)25-15-10-29-11-15)20(28)22-7-16(27)9-26-6-5-13-3-1-2-4-14(13)8-26/h1-4,12,15-16,27H,5-11H2,(H,22,28)(H,23,24,25)/t16-/m0/s1
InChIKeyNGRJZDNVHHKBIM-INIZCTEOSA-N
XLogP0.58
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide with MolForge

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Related Compounds

Pemrametostat
CID 90241742
Epz015666
CID 90241673
Gsk591
CID 117072552
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 118553913
N-(cyclopropylmethyl)-2-[methyl-[2-(2-methylphenyl)ethyl]amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321077
6-[(4-fluorophenyl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide
CID 137642266
N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 150999561
N-(cyclopropylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 152218528
2-[methyl(2-phenylethyl)amino]-6-morpholin-4-yl-N-propylpyrimidine-4-carboxamide
CID 153321084
N-(2-hydroxyethyl)-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321088
N-ethyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321093
2-[methyl(2-phenylethyl)amino]-N-(2-methylpropyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321115

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (CID 118553814) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ncnc(NC2COC2)c1F.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
The InChIKey is NGRJZDNVHHKBIM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24FN5O3/c21-17-18(23-12-24-19(17)25-15-10-29-11-15)20(28)22-7-16(27)9-26-6-5-13-3-1-2-4-14(13)8-26/h1-4,12,15-16,27H,5-11H2,(H,22,28)(H,23,24,25)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 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]-5-fluoro-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 118553814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).