N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H30FN5O3 — CID 140626324

IUPACN-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCCCC(NC(=O)N1CCc2cnc(NC(C)CO)nc2C1)c1ccc(OC)c(F)c1
InChIInChI=1S/C22H30FN5O3/c1-4-5-18(15-6-7-20(31-3)17(23)10-15)27-22(30)28-9-8-16-11-24-21(25-14(2)13-29)26-19(16)12-28/h6-7,10-11,14,18,29H,4-5,8-9,12-13H2,1-3H3,(H,27,30)(H,24,25,26)
InChIKeyZNEMIGHLZIZEKM-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.03
Rot. Bonds8

About N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 140626324) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID140626324
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCCCC(NC(=O)N1CCc2cnc(NC(C)CO)nc2C1)c1ccc(OC)c(F)c1
InChIInChI=1S/C22H30FN5O3/c1-4-5-18(15-6-7-20(31-3)17(23)10-15)27-22(30)28-9-8-16-11-24-21(25-14(2)13-29)26-19(16)12-28/h6-7,10-11,14,18,29H,4-5,8-9,12-13H2,1-3H3,(H,27,30)(H,24,25,26)
InChIKeyZNEMIGHLZIZEKM-UHFFFAOYSA-N
XLogP3.03
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369599
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
N-[(1S)-1-(3,4-dichlorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118030068
N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369620
N-[3-[tert-butyl(dimethyl)silyl]oxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 131733486
N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 140687671
N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 140626419
N-[1-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 123968470
N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 72680176
N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 140626508
N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369657
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369881

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 140626324) is N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CCCC(NC(=O)N1CCc2cnc(NC(C)CO)nc2C1)c1ccc(OC)c(F)c1.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is ZNEMIGHLZIZEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-4-5-18(15-6-7-20(31-3)17(23)10-15)27-22(30)28-9-8-16-11-24-21(25-14(2)13-29)26-19(16)12-28/h6-7,10-11,14,18,29H,4-5,8-9,12-13H2,1-3H3,(H,27,30)(H,24,25,26).
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140626324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).