N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine

C24H21ClN8O — CID 166927934

IUPACN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCN1C=NC2=C1C=CC(=C2)OC3=C(C=C(C=C3)NC4=NC=NC5=CN=C(N=C54)N6CCCC6)Cl
InChIInChI=1S/C24H21ClN8O/c1-32-14-29-18-11-16(5-6-20(18)32)34-21-7-4-15(10-17(21)25)30-23-22-19(27-13-28-23)12-26-24(31-22)33-8-2-3-9-33/h4-7,10-14H,2-3,8-9H2,1H3,(H,27,28,30)
InChIKeyCZGJATHAORXUPD-UHFFFAOYSA-N
MW472.90 g/mol
LogP4.40
Rot. Bonds5

About N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166927934) has the molecular formula C24H21ClN8O and a molecular weight of 472.90 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID166927934
Molecular FormulaC24H21ClN8O
Molecular Weight472.90 g/mol
Exact Mass472.15
IUPAC NameN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCN1C=NC2=C1C=CC(=C2)OC3=C(C=C(C=C3)NC4=NC=NC5=CN=C(N=C54)N6CCCC6)Cl
InChIInChI=1S/C24H21ClN8O/c1-32-14-29-18-11-16(5-6-20(18)32)34-21-7-4-15(10-17(21)25)30-23-22-19(27-13-28-23)12-26-24(31-22)33-8-2-3-9-33/h4-7,10-14H,2-3,8-9H2,1H3,(H,27,28,30)
InChIKeyCZGJATHAORXUPD-UHFFFAOYSA-N
XLogP4.40
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity683

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine (CID 166927934) is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine is CN1C=NC2=C1C=CC(=C2)OC3=C(C=C(C=C3)NC4=NC=NC5=CN=C(N=C54)N6CCCC6)Cl.
What is the InChIKey of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is CZGJATHAORXUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O/c1-32-14-29-18-11-16(5-6-20(18)32)34-21-7-4-15(10-17(21)25)30-23-22-19(27-13-28-23)12-26-24(31-22)33-8-2-3-9-33/h4-7,10-14H,2-3,8-9H2,1H3,(H,27,28,30).
What are the key properties of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine?
N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 472.90 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166927934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).