N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide

C24H27FN10O — CID 165131318

IUPACN,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide
SMILESCOc1ccc(N(N)/C=N\N)c(CNc2cc(NCc3cn4cc(C5CC5)ccc4n3)ncn2)c1F
InChIInChI=1S/C24H27FN10O/c1-36-20-6-5-19(35(27)14-32-26)18(24(20)25)10-29-22-8-21(30-13-31-22)28-9-17-12-34-11-16(15-2-3-15)4-7-23(34)33-17/h4-8,11-15H,2-3,9-10,26-27H2,1H3,(H2,28,29,30,31)/b32-14-
InChIKeyOIPMRWACOLGIFM-LPEPFOFCSA-N
MW490.55 g/mol
LogP2.96
Rot. Bonds10

About N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide

N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide (PubChem CID 165131318) has the molecular formula C24H27FN10O and a molecular weight of 490.55 g/mol. Its IUPAC name is N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide
PubChem CID165131318
Molecular FormulaC24H27FN10O
Molecular Weight490.55 g/mol
Exact Mass490.24
IUPAC NameN,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide
SMILESCOc1ccc(N(N)/C=N\N)c(CNc2cc(NCc3cn4cc(C5CC5)ccc4n3)ncn2)c1F
InChIInChI=1S/C24H27FN10O/c1-36-20-6-5-19(35(27)14-32-26)18(24(20)25)10-29-22-8-21(30-13-31-22)28-9-17-12-34-11-16(15-2-3-15)4-7-23(34)33-17/h4-8,11-15H,2-3,9-10,26-27H2,1H3,(H2,28,29,30,31)/b32-14-
InChIKeyOIPMRWACOLGIFM-LPEPFOFCSA-N
XLogP2.96
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide (CID 165131318) is N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide is COc1ccc(N(N)/C=N\N)c(CNc2cc(NCc3cn4cc(C5CC5)ccc4n3)ncn2)c1F.
What is the InChIKey of N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide?
The InChIKey is OIPMRWACOLGIFM-LPEPFOFCSA-N. The full InChI is InChI=1S/C24H27FN10O/c1-36-20-6-5-19(35(27)14-32-26)18(24(20)25)10-29-22-8-21(30-13-31-22)28-9-17-12-34-11-16(15-2-3-15)4-7-23(34)33-17/h4-8,11-15H,2-3,9-10,26-27H2,1H3,(H2,28,29,30,31)/b32-14-.
What are the key properties of N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide?
N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide has a molecular weight of 490.55 g/mol, XLogP of 2.96, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[2-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methoxyphenyl]methanimidamide is sourced from PubChem (CID 165131318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).