2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C26H33ClN4O2 — CID 87286619

IUPAC2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)nc4c3CCC4)CC2)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C26H33ClN4O2/c1-4-32-22-15-17(14-18-8-11-26(2,3)33-23(18)22)16-31-12-9-19(10-13-31)28-24-20-6-5-7-21(20)29-25(27)30-24/h8,11,14-15,19H,4-7,9-10,12-13,16H2,1-3H3,(H,28,29,30)
InChIKeyAWSBUABOGICSDS-UHFFFAOYSA-N
MW469.03 g/mol
LogP5.28
Rot. Bonds6

About 2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 87286619) has the molecular formula C26H33ClN4O2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID87286619
Molecular FormulaC26H33ClN4O2
Molecular Weight469.03 g/mol
Exact Mass468.23
IUPAC Name2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)nc4c3CCC4)CC2)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C26H33ClN4O2/c1-4-32-22-15-17(14-18-8-11-26(2,3)33-23(18)22)16-31-12-9-19(10-13-31)28-24-20-6-5-7-21(20)29-25(27)30-24/h8,11,14-15,19H,4-7,9-10,12-13,16H2,1-3H3,(H,28,29,30)
InChIKeyAWSBUABOGICSDS-UHFFFAOYSA-N
XLogP5.28
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11717787
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 46225983
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 46226006
6-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 70978418
6-[4-[2-Amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethylpyrimidin-4-amine
CID 89446851
10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
CID 50967299
N-[1-(3,4-diethoxyphenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56753060
4-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 56873372
4-{3-[[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}-6-methyl-2-pyrimidinamine
CID 56901566
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 176893663
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 176893669
2-{[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)tetrahydro-1-pyrazinyl]methyl}-6-methoxyphenyl methyl ether
CID 53192955

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 87286619) is 2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is CCOc1cc(CN2CCC(Nc3nc(Cl)nc4c3CCC4)CC2)cc2c1OC(C)(C)C=C2.
What is the InChIKey of 2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is AWSBUABOGICSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O2/c1-4-32-22-15-17(14-18-8-11-26(2,3)33-23(18)22)16-31-12-9-19(10-13-31)28-24-20-6-5-7-21(20)29-25(27)30-24/h8,11,14-15,19H,4-7,9-10,12-13,16H2,1-3H3,(H,28,29,30).
What are the key properties of 2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 469.03 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 87286619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).