1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea

C29H26N6O2 — CID 52919974

IUPAC1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(-c2ccc3ccn(-c4cc(NC5CC5)ncn4)c3c2)c1
InChIInChI=1S/C29H26N6O2/c1-37-26-8-3-2-7-24(26)34-29(36)33-23-6-4-5-20(15-23)21-10-9-19-13-14-35(25(19)16-21)28-17-27(30-18-31-28)32-22-11-12-22/h2-10,13-18,22H,11-12H2,1H3,(H,30,31,32)(H2,33,34,36)
InChIKeyVDLPJAOTPKKJIH-UHFFFAOYSA-N
MW490.57 g/mol
LogP6.31
Rot. Bonds7

About 1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea

1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea (PubChem CID 52919974) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea
PubChem CID52919974
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(-c2ccc3ccn(-c4cc(NC5CC5)ncn4)c3c2)c1
InChIInChI=1S/C29H26N6O2/c1-37-26-8-3-2-7-24(26)34-29(36)33-23-6-4-5-20(15-23)21-10-9-19-13-14-35(25(19)16-21)28-17-27(30-18-31-28)32-22-11-12-22/h2-10,13-18,22H,11-12H2,1H3,(H,30,31,32)(H2,33,34,36)
InChIKeyVDLPJAOTPKKJIH-UHFFFAOYSA-N
XLogP6.31
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea (CID 52919974) is 1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1cccc(-c2ccc3ccn(-c4cc(NC5CC5)ncn4)c3c2)c1.
What is the InChIKey of 1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea?
The InChIKey is VDLPJAOTPKKJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-37-26-8-3-2-7-24(26)34-29(36)33-23-6-4-5-20(15-23)21-10-9-19-13-14-35(25(19)16-21)28-17-27(30-18-31-28)32-22-11-12-22/h2-10,13-18,22H,11-12H2,1H3,(H,30,31,32)(H2,33,34,36).
What are the key properties of 1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea?
1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea has a molecular weight of 490.57 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 52919974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).