N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride

C33H47ClN16O2 — CID 45263758

IUPACN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride
SMILESCCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c(=O)c2cnc(N3CCNCC3)nc21.Cl
InChIInChI=1S/C33H46N16O2.ClH/c1-2-46-18-26(27(50)25-13-39-31(42-28(25)46)47-9-7-38-8-10-47)29(51)40-23-3-5-24(6-4-23)41-30-43-32(48-14-19(34)11-20(35)15-48)45-33(44-30)49-16-21(36)12-22(37)17-49;/h3-6,13,18-22,38H,2,7-12,14-17,34-37H2,1H3,(H,40,51)(H,41,43,44,45);1H/t19-,20+,21-,22+;
InChIKeyGCVAQHVJAYNCTK-NRDKKTCLSA-N
MW735.30 g/mol
LogP-0.45
Rot. Bonds8

About N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride (PubChem CID 45263758) has the molecular formula C33H47ClN16O2 and a molecular weight of 735.30 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride
PubChem CID45263758
Molecular FormulaC33H47ClN16O2
Molecular Weight735.30 g/mol
Exact Mass734.38
IUPAC NameN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride
SMILESCCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c(=O)c2cnc(N3CCNCC3)nc21.Cl
InChIInChI=1S/C33H46N16O2.ClH/c1-2-46-18-26(27(50)25-13-39-31(42-28(25)46)47-9-7-38-8-10-47)29(51)40-23-3-5-24(6-4-23)41-30-43-32(48-14-19(34)11-20(35)15-48)45-33(44-30)49-16-21(36)12-22(37)17-49;/h3-6,13,18-22,38H,2,7-12,14-17,34-37H2,1H3,(H,40,51)(H,41,43,44,45);1H/t19-,20+,21-,22+;
InChIKeyGCVAQHVJAYNCTK-NRDKKTCLSA-N
XLogP-0.45
TPSA253.41 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.30
LogP ≤ 5-0.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
CID 45263750
N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 21104047
8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;2-hydroxy-2-phenylacetic acid
CID 174466168
2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 58949112
4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 21104209
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide
CID 58948965
2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 45484182
N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide
CID 58948973
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide
CID 58949417
N-[4-[[4-[(2R,3R)-2-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide
CID 58949032
N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide
CID 21104046
8-ethyl-5-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 45484132

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride (CID 45263758) is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride is CCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c(=O)c2cnc(N3CCNCC3)nc21.Cl.
What is the InChIKey of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride?
The InChIKey is GCVAQHVJAYNCTK-NRDKKTCLSA-N. The full InChI is InChI=1S/C33H46N16O2.ClH/c1-2-46-18-26(27(50)25-13-39-31(42-28(25)46)47-9-7-38-8-10-47)29(51)40-23-3-5-24(6-4-23)41-30-43-32(48-14-19(34)11-20(35)15-48)45-33(44-30)49-16-21(36)12-22(37)17-49;/h3-6,13,18-22,38H,2,7-12,14-17,34-37H2,1H3,(H,40,51)(H,41,43,44,45);1H/t19-,20+,21-,22+;.
What are the key properties of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride?
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride has a molecular weight of 735.30 g/mol, XLogP of -0.45, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride is sourced from PubChem (CID 45263758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).