(4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C27H32N8O — CID 166632966

IUPAC(4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C27H32N8O/c1-18(2)33-12-14-34(15-13-33)26(36)20-7-8-24(30-16-20)32-27-29-11-9-23(31-27)22-17-35(19(3)4)25-21(22)6-5-10-28-25/h5-11,16-19H,12-15H2,1-4H3,(H,29,30,31,32)
InChIKeyVXNBBAUTPXCUOZ-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.38
Rot. Bonds6

About (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

(4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 166632966) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID166632966
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name(4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C27H32N8O/c1-18(2)33-12-14-34(15-13-33)26(36)20-7-8-24(30-16-20)32-27-29-11-9-23(31-27)22-17-35(19(3)4)25-21(22)6-5-10-28-25/h5-11,16-19H,12-15H2,1-4H3,(H,29,30,31,32)
InChIKeyVXNBBAUTPXCUOZ-UHFFFAOYSA-N
XLogP4.38
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 166632966) is (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is CC(C)N1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1.
What is the InChIKey of (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is VXNBBAUTPXCUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-18(2)33-12-14-34(15-13-33)26(36)20-7-8-24(30-16-20)32-27-29-11-9-23(31-27)22-17-35(19(3)4)25-21(22)6-5-10-28-25/h5-11,16-19H,12-15H2,1-4H3,(H,29,30,31,32).
What are the key properties of (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
(4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 484.61 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 166632966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).