N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C20H25ClFN5O3 — CID 118369687

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCOC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H25ClFN5O3/c1-12(10-28)24-19-23-8-14-5-6-27(9-17(14)25-19)20(29)26-18(11-30-2)13-3-4-16(22)15(21)7-13/h3-4,7-8,12,18,28H,5-6,9-11H2,1-2H3,(H,26,29)(H,23,24,25)/t12-,18+/m0/s1
InChIKeyNNAZEAQZKHVREV-KPZWWZAWSA-N
MW437.90 g/mol
LogP2.52
Rot. Bonds7

About N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369687) has the molecular formula C20H25ClFN5O3 and a molecular weight of 437.90 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369687
Molecular FormulaC20H25ClFN5O3
Molecular Weight437.90 g/mol
Exact Mass437.16
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCOC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H25ClFN5O3/c1-12(10-28)24-19-23-8-14-5-6-27(9-17(14)25-19)20(29)26-18(11-30-2)13-3-4-16(22)15(21)7-13/h3-4,7-8,12,18,28H,5-6,9-11H2,1-2H3,(H,26,29)(H,23,24,25)/t12-,18+/m0/s1
InChIKeyNNAZEAQZKHVREV-KPZWWZAWSA-N
XLogP2.52
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369687) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is COC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is NNAZEAQZKHVREV-KPZWWZAWSA-N. The full InChI is InChI=1S/C20H25ClFN5O3/c1-12(10-28)24-19-23-8-14-5-6-27(9-17(14)25-19)20(29)26-18(11-30-2)13-3-4-16(22)15(21)7-13/h3-4,7-8,12,18,28H,5-6,9-11H2,1-2H3,(H,26,29)(H,23,24,25)/t12-,18+/m0/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 437.90 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).