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

C20H21ClFN7O2 — CID 90645285

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCn1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)cn1
InChIInChI=1S/C20H21ClFN7O2/c1-28-9-14(8-24-28)25-19-23-7-13-4-5-29(10-17(13)26-19)20(31)27-18(11-30)12-2-3-16(22)15(21)6-12/h2-3,6-9,18,30H,4-5,10-11H2,1H3,(H,27,31)(H,23,25,26)/t18-/m1/s1
InChIKeyCRRMNNYNVRDTMD-GOSISDBHSA-N
MW445.89 g/mol
LogP2.55
Rot. Bonds5

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645285) has the molecular formula C20H21ClFN7O2 and a molecular weight of 445.89 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645285
Molecular FormulaC20H21ClFN7O2
Molecular Weight445.89 g/mol
Exact Mass445.14
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCn1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)cn1
InChIInChI=1S/C20H21ClFN7O2/c1-28-9-14(8-24-28)25-19-23-7-13-4-5-29(10-17(13)26-19)20(31)27-18(11-30)12-2-3-16(22)15(21)6-12/h2-3,6-9,18,30H,4-5,10-11H2,1H3,(H,27,31)(H,23,25,26)/t18-/m1/s1
InChIKeyCRRMNNYNVRDTMD-GOSISDBHSA-N
XLogP2.55
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-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-hydroxyethyl]-2-[(1-methylpyrazol-4-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-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645285) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-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-hydroxyethyl]-2-[(1-methylpyrazol-4-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-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is Cn1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)cn1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is CRRMNNYNVRDTMD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21ClFN7O2/c1-28-9-14(8-24-28)25-19-23-7-13-4-5-29(10-17(13)26-19)20(31)27-18(11-30)12-2-3-16(22)15(21)6-12/h2-3,6-9,18,30H,4-5,10-11H2,1H3,(H,27,31)(H,23,25,26)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 445.89 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).