4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide

C29H30N6O3 — CID 71603116

IUPAC4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H30N6O3/c1-37-27-11-6-21(19-26(27)34-29-31-14-12-25(33-29)22-5-4-13-30-20-22)28(36)32-23-7-9-24(10-8-23)38-18-17-35-15-2-3-16-35/h4-14,19-20H,2-3,15-18H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyFOIYVDLETGQHDE-UHFFFAOYSA-N
MW510.60 g/mol
LogP5.02
Rot. Bonds10

About 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide

4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide (PubChem CID 71603116) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
PubChem CID71603116
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Name4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H30N6O3/c1-37-27-11-6-21(19-26(27)34-29-31-14-12-25(33-29)22-5-4-13-30-20-22)28(36)32-23-7-9-24(10-8-23)38-18-17-35-15-2-3-16-35/h4-14,19-20H,2-3,15-18H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyFOIYVDLETGQHDE-UHFFFAOYSA-N
XLogP5.02
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
The IUPAC name of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide (CID 71603116) is 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide.
What is the SMILES notation for 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
The canonical SMILES for 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
The InChIKey is FOIYVDLETGQHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-37-27-11-6-21(19-26(27)34-29-31-14-12-25(33-29)22-5-4-13-30-20-22)28(36)32-23-7-9-24(10-8-23)38-18-17-35-15-2-3-16-35/h4-14,19-20H,2-3,15-18H2,1H3,(H,32,36)(H,31,33,34).
What are the key properties of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide has a molecular weight of 510.60 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide is sourced from PubChem (CID 71603116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).