[5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C29H25N5O2 — CID 148722154

IUPAC[5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOC[C@H](C)n1cc(C(=O)c2cncc(N=C(c3ccccc3)c3ccccc3)c2)c2cncnc21
InChIInChI=1S/C29H25N5O2/c1-20(18-36-2)34-17-26(25-16-31-19-32-29(25)34)28(35)23-13-24(15-30-14-23)33-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,19-20H,18H2,1-2H3/t20-/m0/s1
InChIKeyNZHIHNSTPKONQN-FQEVSTJZSA-N
MW475.55 g/mol
LogP5.43
Rot. Bonds8

About [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 148722154) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID148722154
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name[5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOC[C@H](C)n1cc(C(=O)c2cncc(N=C(c3ccccc3)c3ccccc3)c2)c2cncnc21
InChIInChI=1S/C29H25N5O2/c1-20(18-36-2)34-17-26(25-16-31-19-32-29(25)34)28(35)23-13-24(15-30-14-23)33-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,19-20H,18H2,1-2H3/t20-/m0/s1
InChIKeyNZHIHNSTPKONQN-FQEVSTJZSA-N
XLogP5.43
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 148722154) is [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is COC[C@H](C)n1cc(C(=O)c2cncc(N=C(c3ccccc3)c3ccccc3)c2)c2cncnc21.
What is the InChIKey of [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is NZHIHNSTPKONQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-20(18-36-2)34-17-26(25-16-31-19-32-29(25)34)28(35)23-13-24(15-30-14-23)33-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,19-20H,18H2,1-2H3/t20-/m0/s1.
What are the key properties of [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 475.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 148722154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).