(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C22H27N5O2 — CID 171350321

IUPAC(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc3c2COC3)CC1
InChIInChI=1S/C22H27N5O2/c1-16-6-2-3-7-17(16)21(28)26-12-10-25(11-13-26)20-18-14-29-15-19(18)23-22(24-20)27-8-4-5-9-27/h2-3,6-7H,4-5,8-15H2,1H3
InChIKeyLRHBNRQKRQZDTN-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.38
Rot. Bonds3

About (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 171350321) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID171350321
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc3c2COC3)CC1
InChIInChI=1S/C22H27N5O2/c1-16-6-2-3-7-17(16)21(28)26-12-10-25(11-13-26)20-18-14-29-15-19(18)23-22(24-20)27-8-4-5-9-27/h2-3,6-7H,4-5,8-15H2,1H3
InChIKeyLRHBNRQKRQZDTN-UHFFFAOYSA-N
XLogP2.38
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 171350321) is (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc3c2COC3)CC1.
What is the InChIKey of (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is LRHBNRQKRQZDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-6-2-3-7-17(16)21(28)26-12-10-25(11-13-26)20-18-14-29-15-19(18)23-22(24-20)27-8-4-5-9-27/h2-3,6-7H,4-5,8-15H2,1H3.
What are the key properties of (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 171350321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).