N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide

C22H25ClN8O — CID 146047137

IUPACN-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIInChI=1S/C22H25ClN8O/c1-15(32)26-16-4-3-5-17(12-16)27-21-19(23)14-25-22(29-21)28-20-7-6-18(13-24-20)31-10-8-30(2)9-11-31/h3-7,12-14H,8-11H2,1-2H3,(H,26,32)(H2,24,25,27,28,29)
InChIKeyGVJLKAACQAJVQS-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.72
Rot. Bonds6

About N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 146047137) has the molecular formula C22H25ClN8O and a molecular weight of 452.95 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID146047137
Molecular FormulaC22H25ClN8O
Molecular Weight452.95 g/mol
Exact Mass452.18
IUPAC NameN-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIInChI=1S/C22H25ClN8O/c1-15(32)26-16-4-3-5-17(12-16)27-21-19(23)14-25-22(29-21)28-20-7-6-18(13-24-20)31-10-8-30(2)9-11-31/h3-7,12-14H,8-11H2,1-2H3,(H,26,32)(H2,24,25,27,28,29)
InChIKeyGVJLKAACQAJVQS-UHFFFAOYSA-N
XLogP3.72
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide (CID 146047137) is N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is GVJLKAACQAJVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O/c1-15(32)26-16-4-3-5-17(12-16)27-21-19(23)14-25-22(29-21)28-20-7-6-18(13-24-20)31-10-8-30(2)9-11-31/h3-7,12-14H,8-11H2,1-2H3,(H,26,32)(H2,24,25,27,28,29).
What are the key properties of N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 452.95 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 146047137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).