N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine

C33H35N7O2 — CID 58222542

IUPACN-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine
SMILESCCn1c(C2CC2)nc2c(N3CCOC[C@@H]3C)nc(-c3ccc(Nc4cccc(OCc5ccccc5)n4)cc3)nc21
InChIInChI=1S/C33H35N7O2/c1-3-39-31(25-12-13-25)36-29-32(39)37-30(38-33(29)40-18-19-41-20-22(40)2)24-14-16-26(17-15-24)34-27-10-7-11-28(35-27)42-21-23-8-5-4-6-9-23/h4-11,14-17,22,25H,3,12-13,18-21H2,1-2H3,(H,34,35)/t22-/m0/s1
InChIKeyHQAJOXKRAARBQC-QFIPXVFZSA-N
MW561.69 g/mol
LogP6.33
Rot. Bonds9

About N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine

N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine (PubChem CID 58222542) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine.

Molecular Properties

Compound NameN-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine
PubChem CID58222542
Molecular FormulaC33H35N7O2
Molecular Weight561.69 g/mol
Exact Mass561.29
IUPAC NameN-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine
SMILESCCn1c(C2CC2)nc2c(N3CCOC[C@@H]3C)nc(-c3ccc(Nc4cccc(OCc5ccccc5)n4)cc3)nc21
InChIInChI=1S/C33H35N7O2/c1-3-39-31(25-12-13-25)36-29-32(39)37-30(38-33(29)40-18-19-41-20-22(40)2)24-14-16-26(17-15-24)34-27-10-7-11-28(35-27)42-21-23-8-5-4-6-9-23/h4-11,14-17,22,25H,3,12-13,18-21H2,1-2H3,(H,34,35)/t22-/m0/s1
InChIKeyHQAJOXKRAARBQC-QFIPXVFZSA-N
XLogP6.33
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde
CID 59239634
6-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-1H-pyridin-2-one;N-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine
CID 158229217
6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine
CID 67478290
N-[4-[4-(3-methylmorpholin-4-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-4-phenylmethoxypyrimidin-2-amine
CID 67177029
12-[4-[(6-butoxy-2-pyridinyl)amino]phenyl]-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile
CID 67478256
1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea
CID 67095356
ethane;N-[4-[7-(2-methoxyethyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine
CID 143935882
1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 68785341
tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate
CID 58222521
ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 69269582
6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione
CID 67179166
1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67029434

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine?
The IUPAC name of N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine (CID 58222542) is N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine.
What is the SMILES notation for N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine?
The canonical SMILES for N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine is CCn1c(C2CC2)nc2c(N3CCOC[C@@H]3C)nc(-c3ccc(Nc4cccc(OCc5ccccc5)n4)cc3)nc21.
What is the InChIKey of N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine?
The InChIKey is HQAJOXKRAARBQC-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-3-39-31(25-12-13-25)36-29-32(39)37-30(38-33(29)40-18-19-41-20-22(40)2)24-14-16-26(17-15-24)34-27-10-7-11-28(35-27)42-21-23-8-5-4-6-9-23/h4-11,14-17,22,25H,3,12-13,18-21H2,1-2H3,(H,34,35)/t22-/m0/s1.
What are the key properties of N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine?
N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine has a molecular weight of 561.69 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-cyclopropyl-9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine is sourced from PubChem (CID 58222542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).