N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide

C26H33N9O — CID 166631231

IUPACN-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)CC1
InChIInChI=1S/C26H33N9O/c1-34-10-12-35(13-11-34)24-16-22(29-23-15-21(32-33-23)18-4-5-18)30-26(31-24)28-20-6-2-17(3-7-20)14-25(36)27-19-8-9-19/h2-3,6-7,15-16,18-19H,4-5,8-14H2,1H3,(H,27,36)(H3,28,29,30,31,32,33)
InChIKeyJNQLAFRTNANORB-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.14
Rot. Bonds9

About N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide

N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166631231) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID166631231
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC NameN-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)CC1
InChIInChI=1S/C26H33N9O/c1-34-10-12-35(13-11-34)24-16-22(29-23-15-21(32-33-23)18-4-5-18)30-26(31-24)28-20-6-2-17(3-7-20)14-25(36)27-19-8-9-19/h2-3,6-7,15-16,18-19H,4-5,8-14H2,1H3,(H,27,36)(H3,28,29,30,31,32,33)
InChIKeyJNQLAFRTNANORB-UHFFFAOYSA-N
XLogP3.14
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 166631231) is N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide is CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)CC1.
What is the InChIKey of N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is JNQLAFRTNANORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-34-10-12-35(13-11-34)24-16-22(29-23-15-21(32-33-23)18-4-5-18)30-26(31-24)28-20-6-2-17(3-7-20)14-25(36)27-19-8-9-19/h2-3,6-7,15-16,18-19H,4-5,8-14H2,1H3,(H,27,36)(H3,28,29,30,31,32,33).
What are the key properties of N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide?
N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 487.61 g/mol, XLogP of 3.14, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166631231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).