1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid

C11H18N5O4P — CID 166437336

IUPAC1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
SMILESCN(c1ncnc2[nH]ccc12)C1CC(N)C1.O=P(O)(O)O
InChIInChI=1S/C11H15N5.H3O4P/c1-16(8-4-7(12)5-8)11-9-2-3-13-10(9)14-6-15-11;1-5(2,3)4/h2-3,6-8H,4-5,12H2,1H3,(H,13,14,15);(H3,1,2,3,4)
InChIKeyZZUUNNRFOTVSOA-UHFFFAOYSA-N
MW315.27 g/mol
LogP-0.04
Rot. Bonds2

About 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid

1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid (PubChem CID 166437336) has the molecular formula C11H18N5O4P and a molecular weight of 315.27 g/mol. Its IUPAC name is 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid.

Molecular Properties

Compound Name1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
PubChem CID166437336
Molecular FormulaC11H18N5O4P
Molecular Weight315.27 g/mol
Exact Mass315.11
IUPAC Name1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
SMILESCN(c1ncnc2[nH]ccc12)C1CC(N)C1.O=P(O)(O)O
InChIInChI=1S/C11H15N5.H3O4P/c1-16(8-4-7(12)5-8)11-9-2-3-13-10(9)14-6-15-11;1-5(2,3)4/h2-3,6-8H,4-5,12H2,1H3,(H,13,14,15);(H3,1,2,3,4)
InChIKeyZZUUNNRFOTVSOA-UHFFFAOYSA-N
XLogP-0.04
TPSA148.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160618729
1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 78137425
N-methyl-N-(4-methylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22484511
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate
CID 135190947
N-methyl-N-(4-propan-2-ylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 68679684
N-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methyl]cyclopropanesulfonamide
CID 118868734
N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868867
N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118869013
2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile
CID 135191130
2-hydroxy-2-methyl-1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
CID 78136862
[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-hydroxycyclopropyl)methanone
CID 71620802

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid?
The IUPAC name of 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid (CID 166437336) is 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid.
What is the SMILES notation for 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid?
The canonical SMILES for 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid is CN(c1ncnc2[nH]ccc12)C1CC(N)C1.O=P(O)(O)O.
What is the InChIKey of 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid?
The InChIKey is ZZUUNNRFOTVSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5.H3O4P/c1-16(8-4-7(12)5-8)11-9-2-3-13-10(9)14-6-15-11;1-5(2,3)4/h2-3,6-8H,4-5,12H2,1H3,(H,13,14,15);(H3,1,2,3,4).
What are the key properties of 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid?
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid has a molecular weight of 315.27 g/mol, XLogP of -0.04, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid is sourced from PubChem (CID 166437336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).