2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide

C26H35N7O3 — CID 57462690

IUPAC2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide
SMILESC[C@H]1COCCN1c1cc(C(=O)N(C)C2CCN(C)C2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C26H35N7O3/c1-17-16-36-13-12-33(17)23-14-22(25(34)32(3)21-10-11-31(2)15-21)29-24(30-23)18-4-6-19(7-5-18)27-26(35)28-20-8-9-20/h4-7,14,17,20-21H,8-13,15-16H2,1-3H3,(H2,27,28,35)/t17-,21?/m0/s1
InChIKeyOFIWEFUQXSRSCV-PBVYKCSPSA-N
MW493.61 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide

2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide (PubChem CID 57462690) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide
PubChem CID57462690
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide
SMILESC[C@H]1COCCN1c1cc(C(=O)N(C)C2CCN(C)C2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C26H35N7O3/c1-17-16-36-13-12-33(17)23-14-22(25(34)32(3)21-10-11-31(2)15-21)29-24(30-23)18-4-6-19(7-5-18)27-26(35)28-20-8-9-20/h4-7,14,17,20-21H,8-13,15-16H2,1-3H3,(H2,27,28,35)/t17-,21?/m0/s1
InChIKeyOFIWEFUQXSRSCV-PBVYKCSPSA-N
XLogP2.43
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 57462689
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 143633351
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylsulfonylphenyl)pyrimidin-2-yl]phenyl]urea
CID 67382447
[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68705162
2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
CID 68712481
2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium
CID 163432684
1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 57462636
1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 71548515
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632
1-cyclopropyl-3-[4-[5-methyl-4-(3-methylmorpholin-4-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 78107357

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide (CID 57462690) is 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide is C[C@H]1COCCN1c1cc(C(=O)N(C)C2CCN(C)C2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide?
The InChIKey is OFIWEFUQXSRSCV-PBVYKCSPSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-17-16-36-13-12-33(17)23-14-22(25(34)32(3)21-10-11-31(2)15-21)29-24(30-23)18-4-6-19(7-5-18)27-26(35)28-20-8-9-20/h4-7,14,17,20-21H,8-13,15-16H2,1-3H3,(H2,27,28,35)/t17-,21?/m0/s1.
What are the key properties of 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide?
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 57462690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).