N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

C27H39N8O3P — CID 142844153

IUPACN'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCC1CC(n2nc(-c3ccco3)c3c(/N=C\N(C)C)ncnc32)CC1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C27H39N8O3P/c1-18(2)35(19(3)4)39(37-13-9-11-28)38-23-15-21(14-20(23)5)34-27-24(25(32-34)22-10-8-12-36-22)26(29-16-30-27)31-17-33(6)7/h8,10,12,16-21,23H,9,13-15H2,1-7H3/b31-17-
InChIKeyATSAQYDBKGKPFI-LJUMEUDFSA-N
MW554.64 g/mol
LogP5.94
Rot. Bonds12

About N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 142844153) has the molecular formula C27H39N8O3P and a molecular weight of 554.64 g/mol. Its IUPAC name is N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID142844153
Molecular FormulaC27H39N8O3P
Molecular Weight554.64 g/mol
Exact Mass554.29
IUPAC NameN'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCC1CC(n2nc(-c3ccco3)c3c(/N=C\N(C)C)ncnc32)CC1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C27H39N8O3P/c1-18(2)35(19(3)4)39(37-13-9-11-28)38-23-15-21(14-20(23)5)34-27-24(25(32-34)22-10-8-12-36-22)26(29-16-30-27)31-17-33(6)7/h8,10,12,16-21,23H,9,13-15H2,1-7H3/b31-17-
InChIKeyATSAQYDBKGKPFI-LJUMEUDFSA-N
XLogP5.94
TPSA117.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 142844153) is N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is CC1CC(n2nc(-c3ccco3)c3c(/N=C\N(C)C)ncnc32)CC1OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is ATSAQYDBKGKPFI-LJUMEUDFSA-N. The full InChI is InChI=1S/C27H39N8O3P/c1-18(2)35(19(3)4)39(37-13-9-11-28)38-23-15-21(14-20(23)5)34-27-24(25(32-34)22-10-8-12-36-22)26(29-16-30-27)31-17-33(6)7/h8,10,12,16-21,23H,9,13-15H2,1-7H3/b31-17-.
What are the key properties of N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 554.64 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methylcyclopentyl]-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 142844153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).