N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide

C22H31N5O4 — CID 143029225

IUPACN-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCNc1nccc(N(CC(O)[C@H](CN)OC(C)C)C(=O)c2ccc3c(c2)CCCO3)n1
InChIInChI=1S/C22H31N5O4/c1-14(2)31-19(12-23)17(28)13-27(20-8-9-25-22(24-3)26-20)21(29)16-6-7-18-15(11-16)5-4-10-30-18/h6-9,11,14,17,19,28H,4-5,10,12-13,23H2,1-3H3,(H,24,25,26)/t17?,19-/m0/s1
InChIKeyXDQIGHRRBQNWAZ-NNBQYGFHSA-N
MW429.52 g/mol
LogP1.60
Rot. Bonds9

About N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide

N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 143029225) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID143029225
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC NameN-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCNc1nccc(N(CC(O)[C@H](CN)OC(C)C)C(=O)c2ccc3c(c2)CCCO3)n1
InChIInChI=1S/C22H31N5O4/c1-14(2)31-19(12-23)17(28)13-27(20-8-9-25-22(24-3)26-20)21(29)16-6-7-18-15(11-16)5-4-10-30-18/h6-9,11,14,17,19,28H,4-5,10,12-13,23H2,1-3H3,(H,24,25,26)/t17?,19-/m0/s1
InChIKeyXDQIGHRRBQNWAZ-NNBQYGFHSA-N
XLogP1.60
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 163520406
N-(5-aminopentyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702581
N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702244
4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid
CID 58702701
N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702610
N-(4-phenylbutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702656
methyl (2R)-2-[[4-[2,3-dihydro-1-benzofuran-5-carbonyl(piperidin-4-ylmethyl)amino]pyrimidin-2-yl]amino]propanoate
CID 58702496
N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702519
N-[2-(dimethylamino)ethyl]-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702530
tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58702476
3-amino-1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxypropan-1-one
CID 116826629
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46886166

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 143029225) is N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide is CNc1nccc(N(CC(O)[C@H](CN)OC(C)C)C(=O)c2ccc3c(c2)CCCO3)n1.
What is the InChIKey of N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is XDQIGHRRBQNWAZ-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-14(2)31-19(12-23)17(28)13-27(20-8-9-25-22(24-3)26-20)21(29)16-6-7-18-15(11-16)5-4-10-30-18/h6-9,11,14,17,19,28H,4-5,10,12-13,23H2,1-3H3,(H,24,25,26)/t17?,19-/m0/s1.
What are the key properties of N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 143029225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).