N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide

C26H35N7O3 — CID 154974385

IUPACN-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide
SMILESC[C@@H]1C2CC1(N(C=O)c1nc(Nc3ccc(OCCN(C)C)nc3)ncc1C[C@@H]1CCNC1=O)[C@@H]2C
InChIInChI=1S/C26H35N7O3/c1-16-21-12-26(16,17(21)2)33(15-34)23-19(11-18-7-8-27-24(18)35)13-29-25(31-23)30-20-5-6-22(28-14-20)36-10-9-32(3)4/h5-6,13-18,21H,7-12H2,1-4H3,(H,27,35)(H,29,30,31)/t16-,17-,18+,21?,26?/m1/s1
InChIKeyVXUCIWFEKDVTQH-NTXPSNLISA-N
MW493.61 g/mol
LogP2.24
Rot. Bonds11

About N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide

N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide (PubChem CID 154974385) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide.

Molecular Properties

Compound NameN-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide
PubChem CID154974385
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC NameN-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide
SMILESC[C@@H]1C2CC1(N(C=O)c1nc(Nc3ccc(OCCN(C)C)nc3)ncc1C[C@@H]1CCNC1=O)[C@@H]2C
InChIInChI=1S/C26H35N7O3/c1-16-21-12-26(16,17(21)2)33(15-34)23-19(11-18-7-8-27-24(18)35)13-29-25(31-23)30-20-5-6-22(28-14-20)36-10-9-32(3)4/h5-6,13-18,21H,7-12H2,1-4H3,(H,27,35)(H,29,30,31)/t16-,17-,18+,21?,26?/m1/s1
InChIKeyVXUCIWFEKDVTQH-NTXPSNLISA-N
XLogP2.24
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide?
The IUPAC name of N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide (CID 154974385) is N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide.
What is the SMILES notation for N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide?
The canonical SMILES for N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide is C[C@@H]1C2CC1(N(C=O)c1nc(Nc3ccc(OCCN(C)C)nc3)ncc1C[C@@H]1CCNC1=O)[C@@H]2C.
What is the InChIKey of N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide?
The InChIKey is VXUCIWFEKDVTQH-NTXPSNLISA-N. The full InChI is InChI=1S/C26H35N7O3/c1-16-21-12-26(16,17(21)2)33(15-34)23-19(11-18-7-8-27-24(18)35)13-29-25(31-23)30-20-5-6-22(28-14-20)36-10-9-32(3)4/h5-6,13-18,21H,7-12H2,1-4H3,(H,27,35)(H,29,30,31)/t16-,17-,18+,21?,26?/m1/s1.
What are the key properties of N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide?
N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide has a molecular weight of 493.61 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide is sourced from PubChem (CID 154974385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).