1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

C30H33ClN8O2 — CID 66970565

IUPAC1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(Cl)ccc3N(C)[C@@H]3CCN(C)C3)cc2C)n1
InChIInChI=1S/C30H33ClN8O2/c1-19-16-21(8-10-27(19)41-28-23(6-5-13-33-28)24-11-14-34-29(32-2)36-24)35-30(40)37-25-17-20(31)7-9-26(25)39(4)22-12-15-38(3)18-22/h5-11,13-14,16-17,22H,12,15,18H2,1-4H3,(H,32,34,36)(H2,35,37,40)/t22-/m1/s1
InChIKeyIMSLZCBIELSKPI-JOCHJYFZSA-N
MW573.10 g/mol
LogP6.12
Rot. Bonds8

About 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 66970565) has the molecular formula C30H33ClN8O2 and a molecular weight of 573.10 g/mol. Its IUPAC name is 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
PubChem CID66970565
Molecular FormulaC30H33ClN8O2
Molecular Weight573.10 g/mol
Exact Mass572.24
IUPAC Name1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(Cl)ccc3N(C)[C@@H]3CCN(C)C3)cc2C)n1
InChIInChI=1S/C30H33ClN8O2/c1-19-16-21(8-10-27(19)41-28-23(6-5-13-33-28)24-11-14-34-29(32-2)36-24)35-30(40)37-25-17-20(31)7-9-26(25)39(4)22-12-15-38(3)18-22/h5-11,13-14,16-17,22H,12,15,18H2,1-4H3,(H,32,34,36)(H2,35,37,40)/t22-/m1/s1
InChIKeyIMSLZCBIELSKPI-JOCHJYFZSA-N
XLogP6.12
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 66970565) is 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(Cl)ccc3N(C)[C@@H]3CCN(C)C3)cc2C)n1.
What is the InChIKey of 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The InChIKey is IMSLZCBIELSKPI-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33ClN8O2/c1-19-16-21(8-10-27(19)41-28-23(6-5-13-33-28)24-11-14-34-29(32-2)36-24)35-30(40)37-25-17-20(31)7-9-26(25)39(4)22-12-15-38(3)18-22/h5-11,13-14,16-17,22H,12,15,18H2,1-4H3,(H,32,34,36)(H2,35,37,40)/t22-/m1/s1.
What are the key properties of 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 573.10 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66970565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).