(2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol

C24H29N7O — CID 155732980

IUPAC(2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCc1cccc(/C=N/Nc2nc3c(c(N[C@@H](C)CO)n2)CN(C2=NC=CC=CC2C)C3)c1
InChIInChI=1S/C24H29N7O/c1-16-7-6-9-19(11-16)12-26-30-24-28-21-14-31(23-17(2)8-4-5-10-25-23)13-20(21)22(29-24)27-18(3)15-32/h4-12,17-18,32H,13-15H2,1-3H3,(H2,27,28,29,30)/b26-12+/t17?,18-/m0/s1
InChIKeyJYSQULDFSIGIMU-JTENUTNKSA-N
MW431.54 g/mol
LogP3.46
Rot. Bonds6

About (2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol

(2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 155732980) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is (2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID155732980
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name(2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCc1cccc(/C=N/Nc2nc3c(c(N[C@@H](C)CO)n2)CN(C2=NC=CC=CC2C)C3)c1
InChIInChI=1S/C24H29N7O/c1-16-7-6-9-19(11-16)12-26-30-24-28-21-14-31(23-17(2)8-4-5-10-25-23)13-20(21)22(29-24)27-18(3)15-32/h4-12,17-18,32H,13-15H2,1-3H3,(H2,27,28,29,30)/b26-12+/t17?,18-/m0/s1
InChIKeyJYSQULDFSIGIMU-JTENUTNKSA-N
XLogP3.46
TPSA98.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (CID 155732980) is (2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol is Cc1cccc(/C=N/Nc2nc3c(c(N[C@@H](C)CO)n2)CN(C2=NC=CC=CC2C)C3)c1.
What is the InChIKey of (2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is JYSQULDFSIGIMU-JTENUTNKSA-N. The full InChI is InChI=1S/C24H29N7O/c1-16-7-6-9-19(11-16)12-26-30-24-28-21-14-31(23-17(2)8-4-5-10-25-23)13-20(21)22(29-24)27-18(3)15-32/h4-12,17-18,32H,13-15H2,1-3H3,(H2,27,28,29,30)/b26-12+/t17?,18-/m0/s1.
What are the key properties of (2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
(2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 431.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(3-methyl-3H-azepin-2-yl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 155732980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).