N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C27H34N8 — CID 166629499

IUPACN-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCC(C)N1CCN(Cc2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C27H34N8/c1-19(2)34-14-12-33(13-15-34)17-21-7-8-25(30-16-21)32-27-29-11-9-24(31-27)23-18-35(20(3)4)26-22(23)6-5-10-28-26/h5-11,16,18-20H,12-15,17H2,1-4H3,(H,29,30,31,32)
InChIKeyNEEPJQJEJYVZAP-UHFFFAOYSA-N
MW470.63 g/mol
LogP4.74
Rot. Bonds7

About N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 166629499) has the molecular formula C27H34N8 and a molecular weight of 470.63 g/mol. Its IUPAC name is N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID166629499
Molecular FormulaC27H34N8
Molecular Weight470.63 g/mol
Exact Mass470.29
IUPAC NameN-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCC(C)N1CCN(Cc2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C27H34N8/c1-19(2)34-14-12-33(13-15-34)17-21-7-8-25(30-16-21)32-27-29-11-9-24(31-27)23-18-35(20(3)4)26-22(23)6-5-10-28-26/h5-11,16,18-20H,12-15,17H2,1-4H3,(H,29,30,31,32)
InChIKeyNEEPJQJEJYVZAP-UHFFFAOYSA-N
XLogP4.74
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 166629499) is N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is CC(C)N1CCN(Cc2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is NEEPJQJEJYVZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8/c1-19(2)34-14-12-33(13-15-34)17-21-7-8-25(30-16-21)32-27-29-11-9-24(31-27)23-18-35(20(3)4)26-22(23)6-5-10-28-26/h5-11,16,18-20H,12-15,17H2,1-4H3,(H,29,30,31,32).
What are the key properties of N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 470.63 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166629499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).