2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde

C26H25N9O2 — CID 166783733

IUPAC2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN[C@H](C(=O)C=O)C5)cc4)n3)n2)n1
InChIInChI=1S/C26H25N9O2/c1-17-3-2-4-20(30-17)25-28-11-9-23(33-25)32-24-10-12-29-26(34-24)31-18-5-7-19(8-6-18)35-14-13-27-21(15-35)22(37)16-36/h2-12,16,21,27H,13-15H2,1H3,(H2,28,29,31,32,33,34)/t21-/m0/s1
InChIKeyPIDQTGQFRUBWHV-NRFANRHFSA-N
MW495.55 g/mol
LogP2.67
Rot. Bonds8

About 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde

2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde (PubChem CID 166783733) has the molecular formula C26H25N9O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde
PubChem CID166783733
Molecular FormulaC26H25N9O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN[C@H](C(=O)C=O)C5)cc4)n3)n2)n1
InChIInChI=1S/C26H25N9O2/c1-17-3-2-4-20(30-17)25-28-11-9-23(33-25)32-24-10-12-29-26(34-24)31-18-5-7-19(8-6-18)35-14-13-27-21(15-35)22(37)16-36/h2-12,16,21,27H,13-15H2,1H3,(H2,28,29,31,32,33,34)/t21-/m0/s1
InChIKeyPIDQTGQFRUBWHV-NRFANRHFSA-N
XLogP2.67
TPSA137.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde (CID 166783733) is 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN[C@H](C(=O)C=O)C5)cc4)n3)n2)n1.
What is the InChIKey of 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde?
The InChIKey is PIDQTGQFRUBWHV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25N9O2/c1-17-3-2-4-20(30-17)25-28-11-9-23(33-25)32-24-10-12-29-26(34-24)31-18-5-7-19(8-6-18)35-14-13-27-21(15-35)22(37)16-36/h2-12,16,21,27H,13-15H2,1H3,(H2,28,29,31,32,33,34)/t21-/m0/s1.
What are the key properties of 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde?
2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde has a molecular weight of 495.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 166783733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).