N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide

C29H36ClN7O3 — CID 90655430

IUPACN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCC3)c2)n1
InChIInChI=1S/C29H36ClN7O3/c1-35-14-16-37(17-15-35)22-8-9-25(26(19-22)39-2)33-29-31-20-24(30)28(34-29)40-23-7-5-6-21(18-23)32-27(38)10-13-36-11-3-4-12-36/h5-9,18-20H,3-4,10-17H2,1-2H3,(H,32,38)(H,31,33,34)
InChIKeyMGXZPQRGFPHJNB-UHFFFAOYSA-N
MW566.11 g/mol
LogP4.85
Rot. Bonds10

About N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide

N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 90655430) has the molecular formula C29H36ClN7O3 and a molecular weight of 566.11 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide
PubChem CID90655430
Molecular FormulaC29H36ClN7O3
Molecular Weight566.11 g/mol
Exact Mass565.26
IUPAC NameN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCC3)c2)n1
InChIInChI=1S/C29H36ClN7O3/c1-35-14-16-37(17-15-35)22-8-9-25(26(19-22)39-2)33-29-31-20-24(30)28(34-29)40-23-7-5-6-21(18-23)32-27(38)10-13-36-11-3-4-12-36/h5-9,18-20H,3-4,10-17H2,1-2H3,(H,32,38)(H,31,33,34)
InChIKeyMGXZPQRGFPHJNB-UHFFFAOYSA-N
XLogP4.85
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.11
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide (CID 90655430) is N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCC3)c2)n1.
What is the InChIKey of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is MGXZPQRGFPHJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O3/c1-35-14-16-37(17-15-35)22-8-9-25(26(19-22)39-2)33-29-31-20-24(30)28(34-29)40-23-7-5-6-21(18-23)32-27(38)10-13-36-11-3-4-12-36/h5-9,18-20H,3-4,10-17H2,1-2H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide?
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 566.11 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 90655430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).