N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide

C27H29N7O2 — CID 44523978

IUPACN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(N)nc2C)cc1Nc1ncc(-c2cccc(N(C)C)c2)cn1
InChIInChI=1S/C27H29N7O2/c1-17-20(9-11-25(28)32-17)14-29-26(35)19-8-10-24(36-4)23(13-19)33-27-30-15-21(16-31-27)18-6-5-7-22(12-18)34(2)3/h5-13,15-16H,14H2,1-4H3,(H2,28,32)(H,29,35)(H,30,31,33)
InChIKeyHGBIMYMKZJPQJW-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.18
Rot. Bonds8

About N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide (PubChem CID 44523978) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide
PubChem CID44523978
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(N)nc2C)cc1Nc1ncc(-c2cccc(N(C)C)c2)cn1
InChIInChI=1S/C27H29N7O2/c1-17-20(9-11-25(28)32-17)14-29-26(35)19-8-10-24(36-4)23(13-19)33-27-30-15-21(16-31-27)18-6-5-7-22(12-18)34(2)3/h5-13,15-16H,14H2,1-4H3,(H2,28,32)(H,29,35)(H,30,31,33)
InChIKeyHGBIMYMKZJPQJW-UHFFFAOYSA-N
XLogP4.18
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide?
The IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide (CID 44523978) is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide.
What is the SMILES notation for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide?
The canonical SMILES for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccc(N)nc2C)cc1Nc1ncc(-c2cccc(N(C)C)c2)cn1.
What is the InChIKey of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide?
The InChIKey is HGBIMYMKZJPQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-17-20(9-11-25(28)32-17)14-29-26(35)19-8-10-24(36-4)23(13-19)33-27-30-15-21(16-31-27)18-6-5-7-22(12-18)34(2)3/h5-13,15-16H,14H2,1-4H3,(H2,28,32)(H,29,35)(H,30,31,33).
What are the key properties of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide?
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide has a molecular weight of 483.58 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxybenzamide is sourced from PubChem (CID 44523978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).