N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine

C28H35FN7OP — CID 167150978

IUPACN'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine
SMILESCNCCNC1CCN(c2ccc(-c3cc4c(Nc5cc(F)ccc5P(C)(C)=O)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C28H35FN7OP/c1-30-12-13-31-21-10-14-36(15-11-21)22-7-4-19(5-8-22)24-17-23-27(34-24)32-18-33-28(23)35-25-16-20(29)6-9-26(25)38(2,3)37/h4-9,16-18,21,30-31H,10-15H2,1-3H3,(H2,32,33,34,35)
InChIKeyXGHZYXBMDFZJAB-UHFFFAOYSA-N
MW535.61 g/mol
LogP4.53
Rot. Bonds9

About N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine

N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine (PubChem CID 167150978) has the molecular formula C28H35FN7OP and a molecular weight of 535.61 g/mol. Its IUPAC name is N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine
PubChem CID167150978
Molecular FormulaC28H35FN7OP
Molecular Weight535.61 g/mol
Exact Mass535.26
IUPAC NameN'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine
SMILESCNCCNC1CCN(c2ccc(-c3cc4c(Nc5cc(F)ccc5P(C)(C)=O)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C28H35FN7OP/c1-30-12-13-31-21-10-14-36(15-11-21)22-7-4-19(5-8-22)24-17-23-27(34-24)32-18-33-28(23)35-25-16-20(29)6-9-26(25)38(2,3)37/h4-9,16-18,21,30-31H,10-15H2,1-3H3,(H2,32,33,34,35)
InChIKeyXGHZYXBMDFZJAB-UHFFFAOYSA-N
XLogP4.53
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline
CID 147648960
N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 171043102
N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 169006432
6-(4-fluorophenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413947
4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 110430797
N'-[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]propane-1,3-diamine
CID 46990673
1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine
CID 164564176
5-chloro-4-N-(2-dimethylphosphoryl-5-fluorophenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 174055211
N-methyl-4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 11380496
1-[4-(3-fluorophenyl)phenyl]-N-prop-2-enylpiperidin-4-amine
CID 29258609
1-(4-fluorophenyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]piperidin-4-amine
CID 131888863
4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118537783

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine (CID 167150978) is N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine is CNCCNC1CCN(c2ccc(-c3cc4c(Nc5cc(F)ccc5P(C)(C)=O)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine?
The InChIKey is XGHZYXBMDFZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN7OP/c1-30-12-13-31-21-10-14-36(15-11-21)22-7-4-19(5-8-22)24-17-23-27(34-24)32-18-33-28(23)35-25-16-20(29)6-9-26(25)38(2,3)37/h4-9,16-18,21,30-31H,10-15H2,1-3H3,(H2,32,33,34,35).
What are the key properties of N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine?
N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine has a molecular weight of 535.61 g/mol, XLogP of 4.53, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 167150978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).