[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

C26H30N10O — CID 21050263

IUPAC[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESNc1ncc(CN2CCN(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)cn1
InChIInChI=1S/C26H30N10O/c27-25-30-16-19(17-31-25)18-33-12-14-35(15-13-33)26(37)34-10-6-20(7-11-34)36-23-22(5-3-9-29-23)32-24(36)21-4-1-2-8-28-21/h1-5,8-9,16-17,20H,6-7,10-15,18H2,(H2,27,30,31)
InChIKeyRWINHHNNRFYQBF-UHFFFAOYSA-N
MW498.60 g/mol
LogP2.44
Rot. Bonds4

About [4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 21050263) has the molecular formula C26H30N10O and a molecular weight of 498.60 g/mol. Its IUPAC name is [4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID21050263
Molecular FormulaC26H30N10O
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Name[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESNc1ncc(CN2CCN(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)cn1
InChIInChI=1S/C26H30N10O/c27-25-30-16-19(17-31-25)18-33-12-14-35(15-13-33)26(37)34-10-6-20(7-11-34)36-23-22(5-3-9-29-23)32-24(36)21-4-1-2-8-28-21/h1-5,8-9,16-17,20H,6-7,10-15,18H2,(H2,27,30,31)
InChIKeyRWINHHNNRFYQBF-UHFFFAOYSA-N
XLogP2.44
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 21050263) is [4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is Nc1ncc(CN2CCN(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)cn1.
What is the InChIKey of [4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is RWINHHNNRFYQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N10O/c27-25-30-16-19(17-31-25)18-33-12-14-35(15-13-33)26(37)34-10-6-20(7-11-34)36-23-22(5-3-9-29-23)32-24(36)21-4-1-2-8-28-21/h1-5,8-9,16-17,20H,6-7,10-15,18H2,(H2,27,30,31).
What are the key properties of [4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 498.60 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).