N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine

C29H37N8O2P — CID 167134216

IUPACN-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine
SMILESCc1c[nH]c2nc(Nc3ccc4c(c3)OCC3CN(C(C)C)CCN43)nc(Nc3ccccc3N(O)P(C)C)c12
InChIInChI=1S/C29H37N8O2P/c1-18(2)35-12-13-36-21(16-35)17-39-25-14-20(10-11-24(25)36)31-29-33-27-26(19(3)15-30-27)28(34-29)32-22-8-6-7-9-23(22)37(38)40(4)5/h6-11,14-15,18,21,38H,12-13,16-17H2,1-5H3,(H3,30,31,32,33,34)
InChIKeyCEDWXFOOZNWJOB-UHFFFAOYSA-N
MW560.64 g/mol
LogP5.90
Rot. Bonds7

About N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine

N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine (PubChem CID 167134216) has the molecular formula C29H37N8O2P and a molecular weight of 560.64 g/mol. Its IUPAC name is N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine.

Molecular Properties

Compound NameN-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine
PubChem CID167134216
Molecular FormulaC29H37N8O2P
Molecular Weight560.64 g/mol
Exact Mass560.28
IUPAC NameN-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine
SMILESCc1c[nH]c2nc(Nc3ccc4c(c3)OCC3CN(C(C)C)CCN43)nc(Nc3ccccc3N(O)P(C)C)c12
InChIInChI=1S/C29H37N8O2P/c1-18(2)35-12-13-36-21(16-35)17-39-25-14-20(10-11-24(25)36)31-29-33-27-26(19(3)15-30-27)28(34-29)32-22-8-6-7-9-23(22)37(38)40(4)5/h6-11,14-15,18,21,38H,12-13,16-17H2,1-5H3,(H3,30,31,32,33,34)
InChIKeyCEDWXFOOZNWJOB-UHFFFAOYSA-N
XLogP5.90
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine?
The IUPAC name of N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine (CID 167134216) is N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine.
What is the SMILES notation for N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine?
The canonical SMILES for N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine is Cc1c[nH]c2nc(Nc3ccc4c(c3)OCC3CN(C(C)C)CCN43)nc(Nc3ccccc3N(O)P(C)C)c12.
What is the InChIKey of N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine?
The InChIKey is CEDWXFOOZNWJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N8O2P/c1-18(2)35-12-13-36-21(16-35)17-39-25-14-20(10-11-24(25)36)31-29-33-27-26(19(3)15-30-27)28(34-29)32-22-8-6-7-9-23(22)37(38)40(4)5/h6-11,14-15,18,21,38H,12-13,16-17H2,1-5H3,(H3,30,31,32,33,34).
What are the key properties of N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine?
N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine has a molecular weight of 560.64 g/mol, XLogP of 5.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine is sourced from PubChem (CID 167134216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).