N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide

C22H26N8O2 — CID 44818365

IUPACN-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2nc(N[C@@H]3CCNC3)nc3cc[nH]c(=O)c23)c1)N1CCCC1
InChIInChI=1S/C22H26N8O2/c31-20-18-17(7-9-24-20)28-21(26-16-6-8-23-13-16)29-19(18)25-14-4-3-5-15(12-14)27-22(32)30-10-1-2-11-30/h3-5,7,9,12,16,23H,1-2,6,8,10-11,13H2,(H,24,31)(H,27,32)(H2,25,26,28,29)/t16-/m1/s1
InChIKeyDBIRDLYKRFMYQO-MRXNPFEDSA-N
MW434.50 g/mol
LogP2.46
Rot. Bonds5

About N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 44818365) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID44818365
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC NameN-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2nc(N[C@@H]3CCNC3)nc3cc[nH]c(=O)c23)c1)N1CCCC1
InChIInChI=1S/C22H26N8O2/c31-20-18-17(7-9-24-20)28-21(26-16-6-8-23-13-16)29-19(18)25-14-4-3-5-15(12-14)27-22(32)30-10-1-2-11-30/h3-5,7,9,12,16,23H,1-2,6,8,10-11,13H2,(H,24,31)(H,27,32)(H2,25,26,28,29)/t16-/m1/s1
InChIKeyDBIRDLYKRFMYQO-MRXNPFEDSA-N
XLogP2.46
TPSA127.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 44818365) is N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(Nc2nc(N[C@@H]3CCNC3)nc3cc[nH]c(=O)c23)c1)N1CCCC1.
What is the InChIKey of N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is DBIRDLYKRFMYQO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N8O2/c31-20-18-17(7-9-24-20)28-21(26-16-6-8-23-13-16)29-19(18)25-14-4-3-5-15(12-14)27-22(32)30-10-1-2-11-30/h3-5,7,9,12,16,23H,1-2,6,8,10-11,13H2,(H,24,31)(H,27,32)(H2,25,26,28,29)/t16-/m1/s1.
What are the key properties of N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 44818365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).