azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone

C25H33N9O — CID 134261149

IUPACazetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone
SMILESCN1CCN(c2ccc(Nc3ncc4cc(C(=O)N5CCC5)n(N5CCCCC5)c4n3)nc2)CC1
InChIInChI=1S/C25H33N9O/c1-30-12-14-31(15-13-30)20-6-7-22(26-18-20)28-25-27-17-19-16-21(24(35)32-8-5-9-32)34(23(19)29-25)33-10-3-2-4-11-33/h6-7,16-18H,2-5,8-15H2,1H3,(H,26,27,28,29)
InChIKeyDEJRNFXBCMYLTL-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.29
Rot. Bonds5

About azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone

azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 134261149) has the molecular formula C25H33N9O and a molecular weight of 475.60 g/mol. Its IUPAC name is azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone
PubChem CID134261149
Molecular FormulaC25H33N9O
Molecular Weight475.60 g/mol
Exact Mass475.28
IUPAC Nameazetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone
SMILESCN1CCN(c2ccc(Nc3ncc4cc(C(=O)N5CCC5)n(N5CCCCC5)c4n3)nc2)CC1
InChIInChI=1S/C25H33N9O/c1-30-12-14-31(15-13-30)20-6-7-22(26-18-20)28-25-27-17-19-16-21(24(35)32-8-5-9-32)34(23(19)29-25)33-10-3-2-4-11-33/h6-7,16-18H,2-5,8-15H2,1H3,(H,26,27,28,29)
InChIKeyDEJRNFXBCMYLTL-UHFFFAOYSA-N
XLogP2.29
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone (CID 134261149) is azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone is CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N5CCC5)n(N5CCCCC5)c4n3)nc2)CC1.
What is the InChIKey of azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is DEJRNFXBCMYLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O/c1-30-12-14-31(15-13-30)20-6-7-22(26-18-20)28-25-27-17-19-16-21(24(35)32-8-5-9-32)34(23(19)29-25)33-10-3-2-4-11-33/h6-7,16-18H,2-5,8-15H2,1H3,(H,26,27,28,29).
What are the key properties of azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone?
azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 475.60 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 134261149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).