N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H27Cl2N5O3 — CID 90645248

IUPACN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CCO[C@@H](CO)C3)nc2C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H27Cl2N5O3/c1-13(14-2-3-18(23)19(24)8-14)26-22(31)29-6-4-15-10-25-21(28-20(15)11-29)27-16-5-7-32-17(9-16)12-30/h2-3,8,10,13,16-17,30H,4-7,9,11-12H2,1H3,(H,26,31)(H,25,27,28)/t13-,16+,17-/m1/s1
InChIKeyTYQOIFDVJMCWNW-XOKHGSTOSA-N
MW480.40 g/mol
LogP3.56
Rot. Bonds5

About N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645248) has the molecular formula C22H27Cl2N5O3 and a molecular weight of 480.40 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645248
Molecular FormulaC22H27Cl2N5O3
Molecular Weight480.40 g/mol
Exact Mass479.15
IUPAC NameN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CCO[C@@H](CO)C3)nc2C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H27Cl2N5O3/c1-13(14-2-3-18(23)19(24)8-14)26-22(31)29-6-4-15-10-25-21(28-20(15)11-29)27-16-5-7-32-17(9-16)12-30/h2-3,8,10,13,16-17,30H,4-7,9,11-12H2,1H3,(H,26,31)(H,25,27,28)/t13-,16+,17-/m1/s1
InChIKeyTYQOIFDVJMCWNW-XOKHGSTOSA-N
XLogP3.56
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-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-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645248) is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CCO[C@@H](CO)C3)nc2C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is TYQOIFDVJMCWNW-XOKHGSTOSA-N. The full InChI is InChI=1S/C22H27Cl2N5O3/c1-13(14-2-3-18(23)19(24)8-14)26-22(31)29-6-4-15-10-25-21(28-20(15)11-29)27-16-5-7-32-17(9-16)12-30/h2-3,8,10,13,16-17,30H,4-7,9,11-12H2,1H3,(H,26,31)(H,25,27,28)/t13-,16+,17-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 480.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).