(5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one

C20H28N8O — CID 138595622

IUPAC(5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one
SMILESCC(C)[C@H]1CNC(=O)N1c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIInChI=1S/C20H28N8O/c1-14(2)16-13-23-20(29)28(16)18-6-7-21-19(25-18)24-17-5-4-15(12-22-17)27-10-8-26(3)9-11-27/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,23,29)(H,21,22,24,25)/t16-/m1/s1
InChIKeyKFWWADMEKVSFFA-MRXNPFEDSA-N
MW396.50 g/mol
LogP1.92
Rot. Bonds5

About (5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one

(5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one (PubChem CID 138595622) has the molecular formula C20H28N8O and a molecular weight of 396.50 g/mol. Its IUPAC name is (5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one
PubChem CID138595622
Molecular FormulaC20H28N8O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Name(5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one
SMILESCC(C)[C@H]1CNC(=O)N1c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIInChI=1S/C20H28N8O/c1-14(2)16-13-23-20(29)28(16)18-6-7-21-19(25-18)24-17-5-4-15(12-22-17)27-10-8-26(3)9-11-27/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,23,29)(H,21,22,24,25)/t16-/m1/s1
InChIKeyKFWWADMEKVSFFA-MRXNPFEDSA-N
XLogP1.92
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one?
The IUPAC name of (5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one (CID 138595622) is (5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one.
What is the SMILES notation for (5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one?
The canonical SMILES for (5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one is CC(C)[C@H]1CNC(=O)N1c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1.
What is the InChIKey of (5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one?
The InChIKey is KFWWADMEKVSFFA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N8O/c1-14(2)16-13-23-20(29)28(16)18-6-7-21-19(25-18)24-17-5-4-15(12-22-17)27-10-8-26(3)9-11-27/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,23,29)(H,21,22,24,25)/t16-/m1/s1.
What are the key properties of (5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one?
(5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one has a molecular weight of 396.50 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 138595622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).