N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide

C29H35N7OS — CID 146197324

IUPACN-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIInChI=1S/C29H35N7OS/c1-18(26-10-11-27(38-26)23-9-7-6-8-21(23)16-35(4)5)31-29-24-14-28(30-15-25(24)32-19(2)33-29)36-13-12-22(17-36)34-20(3)37/h6-11,14-15,18,22H,12-13,16-17H2,1-5H3,(H,34,37)(H,31,32,33)/t18?,22-/m1/s1
InChIKeyPNABHVNKIIQLRR-LMNIDFBRSA-N
MW529.71 g/mol
LogP5.01
Rot. Bonds8

About N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 146197324) has the molecular formula C29H35N7OS and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
PubChem CID146197324
Molecular FormulaC29H35N7OS
Molecular Weight529.71 g/mol
Exact Mass529.26
IUPAC NameN-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIInChI=1S/C29H35N7OS/c1-18(26-10-11-27(38-26)23-9-7-6-8-21(23)16-35(4)5)31-29-24-14-28(30-15-25(24)32-19(2)33-29)36-13-12-22(17-36)34-20(3)37/h6-11,14-15,18,22H,12-13,16-17H2,1-5H3,(H,34,37)(H,31,32,33)/t18?,22-/m1/s1
InChIKeyPNABHVNKIIQLRR-LMNIDFBRSA-N
XLogP5.01
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide (CID 146197324) is N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1.
What is the InChIKey of N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is PNABHVNKIIQLRR-LMNIDFBRSA-N. The full InChI is InChI=1S/C29H35N7OS/c1-18(26-10-11-27(38-26)23-9-7-6-8-21(23)16-35(4)5)31-29-24-14-28(30-15-25(24)32-19(2)33-29)36-13-12-22(17-36)34-20(3)37/h6-11,14-15,18,22H,12-13,16-17H2,1-5H3,(H,34,37)(H,31,32,33)/t18?,22-/m1/s1.
What are the key properties of N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 529.71 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146197324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).