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

C29H40N10O2 — CID 166634446

IUPACN-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(N3CCN(CCN4CCOCC4)CC3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C29H40N10O2/c1-21-18-26(36-35-21)32-25-20-27(39-12-10-37(11-13-39)8-9-38-14-16-41-17-15-38)34-29(33-25)31-24-4-2-22(3-5-24)19-28(40)30-23-6-7-23/h2-5,18,20,23H,6-17,19H2,1H3,(H,30,40)(H3,31,32,33,34,35,36)
InChIKeyZXDMNASVPMILEW-UHFFFAOYSA-N
MW560.71 g/mol
LogP2.27
Rot. Bonds11

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

N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166634446) has the molecular formula C29H40N10O2 and a molecular weight of 560.71 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID166634446
Molecular FormulaC29H40N10O2
Molecular Weight560.71 g/mol
Exact Mass560.33
IUPAC NameN-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(N3CCN(CCN4CCOCC4)CC3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C29H40N10O2/c1-21-18-26(36-35-21)32-25-20-27(39-12-10-37(11-13-39)8-9-38-14-16-41-17-15-38)34-29(33-25)31-24-4-2-22(3-5-24)19-28(40)30-23-6-7-23/h2-5,18,20,23H,6-17,19H2,1H3,(H,30,40)(H3,31,32,33,34,35,36)
InChIKeyZXDMNASVPMILEW-UHFFFAOYSA-N
XLogP2.27
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide (CID 166634446) is N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide is Cc1cc(Nc2cc(N3CCN(CCN4CCOCC4)CC3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is ZXDMNASVPMILEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N10O2/c1-21-18-26(36-35-21)32-25-20-27(39-12-10-37(11-13-39)8-9-38-14-16-41-17-15-38)34-29(33-25)31-24-4-2-22(3-5-24)19-28(40)30-23-6-7-23/h2-5,18,20,23H,6-17,19H2,1H3,(H,30,40)(H3,31,32,33,34,35,36).
What are the key properties of N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide?
N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 560.71 g/mol, XLogP of 2.27, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166634446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).