5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine

C26H34ClN7O — CID 58235721

IUPAC5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCN[C@@H]1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4CNC)n3)c(OCC)c2)C1
InChIInChI=1S/C26H34ClN7O/c1-4-29-19-12-13-34(17-19)20-10-11-23(24(14-20)35-5-2)32-26-30-16-21(27)25(33-26)31-22-9-7-6-8-18(22)15-28-3/h6-11,14,16,19,28-29H,4-5,12-13,15,17H2,1-3H3,(H2,30,31,32,33)/t19-/m1/s1
InChIKeyYEGURPGKKPBZGQ-LJQANCHMSA-N
MW496.06 g/mol
LogP4.92
Rot. Bonds11

About 5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58235721) has the molecular formula C26H34ClN7O and a molecular weight of 496.06 g/mol. Its IUPAC name is 5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58235721
Molecular FormulaC26H34ClN7O
Molecular Weight496.06 g/mol
Exact Mass495.25
IUPAC Name5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCN[C@@H]1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4CNC)n3)c(OCC)c2)C1
InChIInChI=1S/C26H34ClN7O/c1-4-29-19-12-13-34(17-19)20-10-11-23(24(14-20)35-5-2)32-26-30-16-21(27)25(33-26)31-22-9-7-6-8-18(22)15-28-3/h6-11,14,16,19,28-29H,4-5,12-13,15,17H2,1-3H3,(H2,30,31,32,33)/t19-/m1/s1
InChIKeyYEGURPGKKPBZGQ-LJQANCHMSA-N
XLogP4.92
TPSA86.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide
CID 58235913
2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737632
1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide
CID 143003273
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-3-carboxamide
CID 59737689
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497304
5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170309893
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176
3-[1-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]propan-1-ol
CID 146926267
5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
CID 167014697

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine (CID 58235721) is 5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine is CCN[C@@H]1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4CNC)n3)c(OCC)c2)C1.
What is the InChIKey of 5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YEGURPGKKPBZGQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34ClN7O/c1-4-29-19-12-13-34(17-19)20-10-11-23(24(14-20)35-5-2)32-26-30-16-21(27)25(33-26)31-22-9-7-6-8-18(22)15-28-3/h6-11,14,16,19,28-29H,4-5,12-13,15,17H2,1-3H3,(H2,30,31,32,33)/t19-/m1/s1.
What are the key properties of 5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 496.06 g/mol, XLogP of 4.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58235721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).